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Port details
rdkit Collection of cheminformatics and machine-learning software
2023.09.6 science on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port View this port on Repology. pkg-fallout 2023.09.6Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2018-03-22 08:24:27
Last Update: 2024-05-27 20:56:47
Commit Hash: 5214e6c
License: BSD3CLAUSE
WWW:
https://www.rdkit.org/
Description:
Open source toolkit for cheminformatics. Features: * Input/Output: SMILES/SMARTS, SDF, TDT, SLN 1, Corina mol2 1, PDB, sequence notation, FASTA (peptides only), HELM (peptides only) * Substructure searching * Canonical SMILES * Chirality support (i.e. R/S or E/Z labeling) * Chemical transformations (e.g. remove matching substructures) * Chemical reactions * Molecular serialization (e.g. mol <-> text) * 2D depiction, including constrained depiction * Fingerprinting: Daylight-like, atom pairs, topological torsions, Morgan algorithm, "MACCS keys", extended reduced graphs, etc. * Similarity/diversity picking * Gasteiger-Marsili charges * Bemis and Murcko scaffold determination * Salt stripping * Functional-group filters
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb

Manual pages:
FreshPorts has no man page information for this port.
pkg-plist: as obtained via: make generate-plist
Expand this list (1206 items)
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  1. @ldconfig
  2. /usr/local/share/licenses/rdkit-2023.09.6/catalog.mk
  3. /usr/local/share/licenses/rdkit-2023.09.6/LICENSE
  4. /usr/local/share/licenses/rdkit-2023.09.6/BSD3CLAUSE
  5. include/rdkit/CIPLabeler/CIPLabeler.h
  6. include/rdkit/CIPLabeler/TooManyNodesException.h
  7. include/rdkit/Catalogs/Catalog.h
  8. include/rdkit/Catalogs/CatalogEntry.h
  9. include/rdkit/Catalogs/CatalogParams.h
  10. include/rdkit/ChemicalFeatures/ChemicalFeature.h
  11. include/rdkit/ChemicalFeatures/FreeChemicalFeature.h
  12. include/rdkit/DataManip/MetricMatrixCalc/MetricFuncs.h
  13. include/rdkit/DataManip/MetricMatrixCalc/MetricMatrixCalc.h
  14. include/rdkit/DataStructs/BitOps.h
  15. include/rdkit/DataStructs/BitVect.h
  16. include/rdkit/DataStructs/BitVectUtils.h
  17. include/rdkit/DataStructs/BitVects.h
  18. include/rdkit/DataStructs/DatastructsException.h
  19. include/rdkit/DataStructs/DatastructsStreamOps.h
  20. include/rdkit/DataStructs/DiscreteDistMat.h
  21. include/rdkit/DataStructs/DiscreteValueVect.h
  22. include/rdkit/DataStructs/ExplicitBitVect.h
  23. include/rdkit/DataStructs/FPBReader.h
  24. include/rdkit/DataStructs/MultiFPBReader.h
  25. include/rdkit/DataStructs/SparseBitVect.h
  26. include/rdkit/DataStructs/SparseIntVect.h
  27. include/rdkit/DataStructs/base64.h
  28. include/rdkit/DistGeom/BoundsMatrix.h
  29. include/rdkit/DistGeom/ChiralSet.h
  30. include/rdkit/DistGeom/ChiralViolationContrib.h
  31. include/rdkit/DistGeom/DistGeomUtils.h
  32. include/rdkit/DistGeom/DistViolationContrib.h
  33. include/rdkit/DistGeom/FourthDimContrib.h
  34. include/rdkit/DistGeom/TriangleSmooth.h
  35. include/rdkit/Features/Feature.h
  36. include/rdkit/ForceField/Contrib.h
  37. include/rdkit/ForceField/ForceField.h
  38. include/rdkit/ForceField/MMFF/AngleBend.h
  39. include/rdkit/ForceField/MMFF/AngleConstraint.h
  40. include/rdkit/ForceField/MMFF/BondStretch.h
  41. include/rdkit/ForceField/MMFF/Contribs.h
  42. include/rdkit/ForceField/MMFF/DistanceConstraint.h
  43. include/rdkit/ForceField/MMFF/Nonbonded.h
  44. include/rdkit/ForceField/MMFF/OopBend.h
  45. include/rdkit/ForceField/MMFF/Params.h
  46. include/rdkit/ForceField/MMFF/PositionConstraint.h
  47. include/rdkit/ForceField/MMFF/StretchBend.h
  48. include/rdkit/ForceField/MMFF/TorsionAngle.h
  49. include/rdkit/ForceField/MMFF/TorsionConstraint.h
  50. include/rdkit/ForceField/UFF/AngleBend.h
  51. include/rdkit/ForceField/UFF/AngleConstraint.h
  52. include/rdkit/ForceField/UFF/BondStretch.h
  53. include/rdkit/ForceField/UFF/Contribs.h
  54. include/rdkit/ForceField/UFF/DistanceConstraint.h
  55. include/rdkit/ForceField/UFF/Inversion.h
  56. include/rdkit/ForceField/UFF/Nonbonded.h
  57. include/rdkit/ForceField/UFF/Params.h
  58. include/rdkit/ForceField/UFF/PositionConstraint.h
  59. include/rdkit/ForceField/UFF/TorsionAngle.h
  60. include/rdkit/ForceField/UFF/TorsionConstraint.h
  61. include/rdkit/Geometry/Grid3D.h
  62. include/rdkit/Geometry/GridUtils.h
  63. include/rdkit/Geometry/Transform.h
  64. include/rdkit/Geometry/Transform2D.h
  65. include/rdkit/Geometry/Transform3D.h
  66. include/rdkit/Geometry/UniformGrid3D.h
  67. include/rdkit/Geometry/Utils.h
  68. include/rdkit/Geometry/point.h
  69. include/rdkit/GraphMol/Abbreviations/Abbreviations.h
  70. include/rdkit/GraphMol/Atom.h
  71. include/rdkit/GraphMol/AtomIterators.h
  72. include/rdkit/GraphMol/Bond.h
  73. include/rdkit/GraphMol/BondIterators.h
  74. include/rdkit/GraphMol/Canon.h
  75. include/rdkit/GraphMol/ChemReactions/Enumerate/CartesianProduct.h
  76. include/rdkit/GraphMol/ChemReactions/Enumerate/Enumerate.h
  77. include/rdkit/GraphMol/ChemReactions/Enumerate/EnumerateBase.h
  78. include/rdkit/GraphMol/ChemReactions/Enumerate/EnumerateTypes.h
  79. include/rdkit/GraphMol/ChemReactions/Enumerate/EnumerationPickler.h
  80. include/rdkit/GraphMol/ChemReactions/Enumerate/EnumerationStrategyBase.h
  81. include/rdkit/GraphMol/ChemReactions/Enumerate/RandomSample.h
  82. include/rdkit/GraphMol/ChemReactions/Enumerate/RandomSampleAllBBs.h
  83. include/rdkit/GraphMol/ChemReactions/PreprocessRxn.h
  84. include/rdkit/GraphMol/ChemReactions/Reaction.h
  85. include/rdkit/GraphMol/ChemReactions/ReactionFingerprints.h
  86. include/rdkit/GraphMol/ChemReactions/ReactionParser.h
  87. include/rdkit/GraphMol/ChemReactions/ReactionPickler.h
  88. include/rdkit/GraphMol/ChemReactions/ReactionRunner.h
  89. include/rdkit/GraphMol/ChemReactions/ReactionUtils.h
  90. include/rdkit/GraphMol/ChemReactions/SanitizeRxn.h
  91. include/rdkit/GraphMol/ChemTransforms/ChemTransforms.h
  92. include/rdkit/GraphMol/ChemTransforms/MolFragmenter.h
  93. include/rdkit/GraphMol/Chirality.h
  94. include/rdkit/GraphMol/Conformer.h
  95. include/rdkit/GraphMol/CoordGen.h
  96. include/rdkit/GraphMol/Depictor/DepictUtils.h
  97. include/rdkit/GraphMol/Depictor/EmbeddedFrag.h
  98. include/rdkit/GraphMol/Depictor/RDDepictor.h
  99. include/rdkit/GraphMol/Deprotect/Deprotect.h
  100. include/rdkit/GraphMol/Descriptors/AUTOCORR2D.h
  101. include/rdkit/GraphMol/Descriptors/AUTOCORR3D.h
  102. include/rdkit/GraphMol/Descriptors/AtomFeat.h
  103. include/rdkit/GraphMol/Descriptors/BCUT.h
  104. include/rdkit/GraphMol/Descriptors/ConnectivityDescriptors.h
  105. include/rdkit/GraphMol/Descriptors/CoulombMat.h
  106. include/rdkit/GraphMol/Descriptors/Crippen.h
  107. include/rdkit/GraphMol/Descriptors/Data3Ddescriptors.h
  108. include/rdkit/GraphMol/Descriptors/EEM.h
  109. include/rdkit/GraphMol/Descriptors/GETAWAY.h
  110. include/rdkit/GraphMol/Descriptors/Lipinski.h
  111. include/rdkit/GraphMol/Descriptors/MORSE.h
  112. include/rdkit/GraphMol/Descriptors/MQN.h
  113. include/rdkit/GraphMol/Descriptors/MolData3Ddescriptors.h
  114. include/rdkit/GraphMol/Descriptors/MolDescriptors.h
  115. include/rdkit/GraphMol/Descriptors/MolDescriptors3D.h
  116. include/rdkit/GraphMol/Descriptors/MolSurf.h
  117. include/rdkit/GraphMol/Descriptors/OxidationNumbers.h
  118. include/rdkit/GraphMol/Descriptors/PBF.h
  119. include/rdkit/GraphMol/Descriptors/PMI.h
  120. include/rdkit/GraphMol/Descriptors/Property.h
  121. include/rdkit/GraphMol/Descriptors/RDF.h
  122. include/rdkit/GraphMol/Descriptors/RegisterDescriptor.h
  123. include/rdkit/GraphMol/Descriptors/USRDescriptor.h
  124. include/rdkit/GraphMol/Descriptors/WHIM.h
  125. include/rdkit/GraphMol/DistGeomHelpers/BoundsMatrixBuilder.h
  126. include/rdkit/GraphMol/DistGeomHelpers/Embedder.h
  127. include/rdkit/GraphMol/FMCS/FMCS.h
  128. include/rdkit/GraphMol/FMCS/Graph.h
  129. include/rdkit/GraphMol/FileParsers/CDXMLParser.h
  130. include/rdkit/GraphMol/FileParsers/FileParserUtils.h
  131. include/rdkit/GraphMol/FileParsers/FileParsers.h
  132. include/rdkit/GraphMol/FileParsers/GeneralFileReader.h
  133. include/rdkit/GraphMol/FileParsers/MolFileStereochem.h
  134. include/rdkit/GraphMol/FileParsers/MolSupplier.h
  135. include/rdkit/GraphMol/FileParsers/MolWriters.h
  136. include/rdkit/GraphMol/FileParsers/MultithreadedMolSupplier.h
  137. include/rdkit/GraphMol/FileParsers/MultithreadedSDMolSupplier.h
  138. include/rdkit/GraphMol/FileParsers/MultithreadedSmilesMolSupplier.h
  139. include/rdkit/GraphMol/FileParsers/PNGParser.h
  140. include/rdkit/GraphMol/FileParsers/SequenceParsers.h
  141. include/rdkit/GraphMol/FileParsers/SequenceWriters.h
  142. include/rdkit/GraphMol/FilterCatalog/FilterCatalog.h
  143. include/rdkit/GraphMol/FilterCatalog/FilterCatalogEntry.h
  144. include/rdkit/GraphMol/FilterCatalog/FilterMatcherBase.h
  145. include/rdkit/GraphMol/FilterCatalog/FilterMatchers.h
  146. include/rdkit/GraphMol/FilterCatalog/FunctionalGroupHierarchy.h
  147. include/rdkit/GraphMol/Fingerprints/AtomPairGenerator.h
  148. include/rdkit/GraphMol/Fingerprints/AtomPairs.h
  149. include/rdkit/GraphMol/Fingerprints/FingerprintGenerator.h
  150. include/rdkit/GraphMol/Fingerprints/FingerprintUtil.h
  151. include/rdkit/GraphMol/Fingerprints/Fingerprints.h
  152. include/rdkit/GraphMol/Fingerprints/MACCS.h
  153. include/rdkit/GraphMol/Fingerprints/MHFP.h
  154. include/rdkit/GraphMol/Fingerprints/MorganFingerprints.h
  155. include/rdkit/GraphMol/Fingerprints/MorganGenerator.h
  156. include/rdkit/GraphMol/Fingerprints/RDKitFPGenerator.h
  157. include/rdkit/GraphMol/Fingerprints/TopologicalTorsionGenerator.h
  158. include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionAngleM6.h
  159. include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h
  160. include/rdkit/GraphMol/ForceFieldHelpers/FFConvenience.h
  161. include/rdkit/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.h
  162. include/rdkit/GraphMol/ForceFieldHelpers/MMFF/Builder.h
  163. include/rdkit/GraphMol/ForceFieldHelpers/MMFF/MMFF.h
  164. include/rdkit/GraphMol/ForceFieldHelpers/UFF/AtomTyper.h
  165. include/rdkit/GraphMol/ForceFieldHelpers/UFF/Builder.h
  166. include/rdkit/GraphMol/ForceFieldHelpers/UFF/UFF.h
  167. include/rdkit/GraphMol/FragCatalog/FragCatGenerator.h
  168. include/rdkit/GraphMol/FragCatalog/FragCatParams.h
  169. include/rdkit/GraphMol/FragCatalog/FragCatalogEntry.h
  170. include/rdkit/GraphMol/FragCatalog/FragCatalogUtils.h
  171. include/rdkit/GraphMol/FragCatalog/FragFPGenerator.h
  172. include/rdkit/GraphMol/GeneralizedSubstruct/XQMol.h
  173. include/rdkit/GraphMol/GenericGroups/GenericGroups.h
  174. include/rdkit/GraphMol/GraphMol.h
  175. include/rdkit/GraphMol/MMPA/MMPA.h
  176. include/rdkit/GraphMol/MarvinParser/MarvinParser.h
  177. include/rdkit/GraphMol/MolAlign/AlignMolecules.h
  178. include/rdkit/GraphMol/MolAlign/O3AAlignMolecules.h
  179. include/rdkit/GraphMol/MolBundle.h
  180. include/rdkit/GraphMol/MolCatalog/MolCatalog.h
  181. include/rdkit/GraphMol/MolCatalog/MolCatalogEntry.h
  182. include/rdkit/GraphMol/MolCatalog/MolCatalogParams.h
  183. include/rdkit/GraphMol/MolChemicalFeatures/FeatureParser.h
  184. include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeature.h
  185. include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeatureDef.h
  186. include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeatureFactory.h
  187. include/rdkit/GraphMol/MolDraw2D/MolDraw2D.h
  188. include/rdkit/GraphMol/MolDraw2D/MolDraw2DHelpers.h
  189. include/rdkit/GraphMol/MolDraw2D/MolDraw2DJS.h
  190. include/rdkit/GraphMol/MolDraw2D/MolDraw2DSVG.h
  191. include/rdkit/GraphMol/MolDraw2D/MolDraw2DUtils.h
  192. include/rdkit/GraphMol/MolDraw2D/MolDraw2Dwx.h
  193. include/rdkit/GraphMol/MolEnumerator/LinkNode.h
  194. include/rdkit/GraphMol/MolEnumerator/MolEnumerator.h
  195. include/rdkit/GraphMol/MolHash/MolHash.h
  196. include/rdkit/GraphMol/MolHash/nmmolhash.h
  197. include/rdkit/GraphMol/MolInterchange/MolInterchange.h
  198. include/rdkit/GraphMol/MolInterchange/details.h
  199. include/rdkit/GraphMol/MolOps.h
  200. include/rdkit/GraphMol/MolPickler.h
  201. include/rdkit/GraphMol/MolStandardize/AcidBaseCatalog/AcidBaseCatalogEntry.h
  202. include/rdkit/GraphMol/MolStandardize/AcidBaseCatalog/AcidBaseCatalogParams.h
  203. include/rdkit/GraphMol/MolStandardize/AcidBaseCatalog/AcidBaseCatalogUtils.h
  204. include/rdkit/GraphMol/MolStandardize/Charge.h
  205. include/rdkit/GraphMol/MolStandardize/Fragment.h
  206. include/rdkit/GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogEntry.h
  207. include/rdkit/GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogParams.h
  208. include/rdkit/GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogUtils.h
  209. include/rdkit/GraphMol/MolStandardize/Metal.h
  210. include/rdkit/GraphMol/MolStandardize/MolStandardize.h
  211. include/rdkit/GraphMol/MolStandardize/Normalize.h
  212. include/rdkit/GraphMol/MolStandardize/Tautomer.h
  213. include/rdkit/GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogEntry.h
  214. include/rdkit/GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogParams.h
  215. include/rdkit/GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogUtils.h
  216. include/rdkit/GraphMol/MolStandardize/TransformCatalog/TransformCatalogEntry.h
  217. include/rdkit/GraphMol/MolStandardize/TransformCatalog/TransformCatalogParams.h
  218. include/rdkit/GraphMol/MolStandardize/TransformCatalog/TransformCatalogUtils.h
  219. include/rdkit/GraphMol/MolStandardize/Validate.h
  220. include/rdkit/GraphMol/MolTransforms/MolTransforms.h
  221. include/rdkit/GraphMol/MonomerInfo.h
  222. include/rdkit/GraphMol/PartialCharges/GasteigerCharges.h
  223. include/rdkit/GraphMol/PartialCharges/GasteigerParams.h
  224. include/rdkit/GraphMol/PeriodicTable.h
  225. include/rdkit/GraphMol/QueryAtom.h
  226. include/rdkit/GraphMol/QueryBond.h
  227. include/rdkit/GraphMol/QueryOps.h
  228. include/rdkit/GraphMol/RDKitBase.h
  229. include/rdkit/GraphMol/RDKitQueries.h
  230. include/rdkit/GraphMol/RGroupDecomposition/RGroupDecomp.h
  231. include/rdkit/GraphMol/RGroupDecomposition/RGroupDecompParams.h
  232. include/rdkit/GraphMol/ROMol.h
  233. include/rdkit/GraphMol/RWMol.h
  234. include/rdkit/GraphMol/RascalMCES/RascalClusterOptions.h
  235. include/rdkit/GraphMol/RascalMCES/RascalMCES.h
  236. include/rdkit/GraphMol/RascalMCES/RascalOptions.h
  237. include/rdkit/GraphMol/RascalMCES/RascalResult.h
  238. include/rdkit/GraphMol/ReducedGraphs/ReducedGraphs.h
  239. include/rdkit/GraphMol/Resonance.h
  240. include/rdkit/GraphMol/RingInfo.h
  241. include/rdkit/GraphMol/Rings.h
  242. include/rdkit/GraphMol/SLNParse/SLNAttribs.h
  243. include/rdkit/GraphMol/SLNParse/SLNParse.h
  244. include/rdkit/GraphMol/SLNParse/SLNParseOps.h
  245. include/rdkit/GraphMol/SanitException.h
  246. include/rdkit/GraphMol/ScaffoldNetwork/ScaffoldNetwork.h
  247. include/rdkit/GraphMol/ShapeHelpers/ShapeEncoder.h
  248. include/rdkit/GraphMol/ShapeHelpers/ShapeUtils.h
  249. include/rdkit/GraphMol/SmilesParse/SmartsWrite.h
  250. include/rdkit/GraphMol/SmilesParse/SmilesParse.h
  251. include/rdkit/GraphMol/SmilesParse/SmilesParseOps.h
  252. include/rdkit/GraphMol/SmilesParse/SmilesWrite.h
  253. include/rdkit/GraphMol/SmilesParse/primes.h
  254. include/rdkit/GraphMol/StereoGroup.h
  255. include/rdkit/GraphMol/Subgraphs/SubgraphUtils.h
  256. include/rdkit/GraphMol/Subgraphs/Subgraphs.h
  257. include/rdkit/GraphMol/SubstanceGroup.h
  258. include/rdkit/GraphMol/Substruct/SubstructMatch.h
  259. include/rdkit/GraphMol/Substruct/SubstructUtils.h
  260. include/rdkit/GraphMol/SubstructLibrary/PatternFactory.h
  261. include/rdkit/GraphMol/SubstructLibrary/SubstructLibrary.h
  262. include/rdkit/GraphMol/SubstructLibrary/SubstructLibrarySerialization.h
  263. include/rdkit/GraphMol/TautomerQuery/TautomerQuery.h
  264. include/rdkit/GraphMol/Trajectory/Snapshot.h
  265. include/rdkit/GraphMol/Trajectory/Trajectory.h
  266. include/rdkit/GraphMol/atomic_data.h
  267. include/rdkit/GraphMol/details.h
  268. include/rdkit/GraphMol/new_canon.h
  269. include/rdkit/Numerics/Alignment/AlignPoints.h
  270. include/rdkit/Numerics/Conrec.h
  271. include/rdkit/Numerics/EigenSolvers/PowerEigenSolver.h
  272. include/rdkit/Numerics/Matrix.h
  273. include/rdkit/Numerics/Optimizer/BFGSOpt.h
  274. include/rdkit/Numerics/SquareMatrix.h
  275. include/rdkit/Numerics/SymmMatrix.h
  276. include/rdkit/Numerics/Vector.h
  277. include/rdkit/Query/AndQuery.h
  278. include/rdkit/Query/EqualityQuery.h
  279. include/rdkit/Query/GreaterEqualQuery.h
  280. include/rdkit/Query/GreaterQuery.h
  281. include/rdkit/Query/LessEqualQuery.h
  282. include/rdkit/Query/LessQuery.h
  283. include/rdkit/Query/NullQueryAlgebra.h
  284. include/rdkit/Query/OrQuery.h
  285. include/rdkit/Query/Query.h
  286. include/rdkit/Query/QueryObjects.h
  287. include/rdkit/Query/RangeQuery.h
  288. include/rdkit/Query/SetQuery.h
  289. include/rdkit/Query/XOrQuery.h
  290. include/rdkit/RDBoost/PySequenceHolder.h
  291. include/rdkit/RDBoost/Wrap.h
  292. include/rdkit/RDBoost/boost_numpy.h
  293. include/rdkit/RDBoost/list_indexing_suite.hpp
  294. include/rdkit/RDBoost/python.h
  295. include/rdkit/RDBoost/python_streambuf.h
  296. include/rdkit/RDGeneral/BadFileException.h
  297. include/rdkit/RDGeneral/BoostEndInclude.h
  298. include/rdkit/RDGeneral/BoostStartInclude.h
  299. include/rdkit/RDGeneral/ConcurrentQueue.h
  300. include/rdkit/RDGeneral/Dict.h
  301. include/rdkit/RDGeneral/Exceptions.h
  302. include/rdkit/RDGeneral/FileParseException.h
  303. include/rdkit/RDGeneral/Invariant.h
  304. include/rdkit/RDGeneral/LocaleSwitcher.h
  305. include/rdkit/RDGeneral/RDAny.h
  306. include/rdkit/RDGeneral/RDConfig.h
  307. include/rdkit/RDGeneral/RDExportMacros.h
  308. include/rdkit/RDGeneral/RDLog.h
  309. include/rdkit/RDGeneral/RDProps.h
  310. include/rdkit/RDGeneral/RDThreads.h
  311. include/rdkit/RDGeneral/RDValue-doublemagic.h
  312. include/rdkit/RDGeneral/RDValue-taggedunion.h
  313. include/rdkit/RDGeneral/RDValue.h
  314. include/rdkit/RDGeneral/Ranking.h
  315. include/rdkit/RDGeneral/StreamOps.h
  316. include/rdkit/RDGeneral/export.h
  317. include/rdkit/RDGeneral/hanoiSort.h
  318. include/rdkit/RDGeneral/hash/detail/float_functions.hpp
  319. include/rdkit/RDGeneral/hash/detail/hash_float.hpp
  320. include/rdkit/RDGeneral/hash/extensions.hpp
  321. include/rdkit/RDGeneral/hash/hash.hpp
  322. include/rdkit/RDGeneral/hash/hash_fwd.hpp
  323. include/rdkit/RDGeneral/test.h
  324. include/rdkit/RDGeneral/types.h
  325. include/rdkit/RDGeneral/utils.h
  326. include/rdkit/RDGeneral/versions.h
  327. include/rdkit/RDStreams/streams.h
  328. include/rdkit/RingDecomposerLib.h
  329. include/rdkit/SimDivPickers/DistPicker.h
  330. include/rdkit/SimDivPickers/HierarchicalClusterPicker.h
  331. include/rdkit/SimDivPickers/LeaderPicker.h
  332. include/rdkit/SimDivPickers/MaxMinPicker.h
  333. lib/cmake/rdkit/rdkit-config-version.cmake
  334. lib/cmake/rdkit/rdkit-config.cmake
  335. lib/cmake/rdkit/rdkit-targets-release.cmake
  336. lib/cmake/rdkit/rdkit-targets.cmake
  337. lib/libRDKitAbbreviations.so
  338. lib/libRDKitAbbreviations.so.1
  339. lib/libRDKitAbbreviations.so.1.2023.09.6
  340. lib/libRDKitAlignment.so
  341. lib/libRDKitAlignment.so.1
  342. lib/libRDKitAlignment.so.1.2023.09.6
  343. lib/libRDKitCIPLabeler.so
  344. lib/libRDKitCIPLabeler.so.1
  345. lib/libRDKitCIPLabeler.so.1.2023.09.6
  346. lib/libRDKitCatalogs.so
  347. lib/libRDKitCatalogs.so.1
  348. lib/libRDKitCatalogs.so.1.2023.09.6
  349. lib/libRDKitChemReactions.so
  350. lib/libRDKitChemReactions.so.1
  351. lib/libRDKitChemReactions.so.1.2023.09.6
  352. lib/libRDKitChemTransforms.so
  353. lib/libRDKitChemTransforms.so.1
  354. lib/libRDKitChemTransforms.so.1.2023.09.6
  355. lib/libRDKitChemicalFeatures.so
  356. lib/libRDKitChemicalFeatures.so.1
  357. lib/libRDKitChemicalFeatures.so.1.2023.09.6
  358. lib/libRDKitDataStructs.so
  359. lib/libRDKitDataStructs.so.1
  360. lib/libRDKitDataStructs.so.1.2023.09.6
  361. lib/libRDKitDepictor.so
  362. lib/libRDKitDepictor.so.1
  363. lib/libRDKitDepictor.so.1.2023.09.6
  364. lib/libRDKitDeprotect.so
  365. lib/libRDKitDeprotect.so.1
  366. lib/libRDKitDeprotect.so.1.2023.09.6
  367. lib/libRDKitDescriptors.so
  368. lib/libRDKitDescriptors.so.1
  369. lib/libRDKitDescriptors.so.1.2023.09.6
  370. lib/libRDKitDistGeomHelpers.so
  371. lib/libRDKitDistGeomHelpers.so.1
  372. lib/libRDKitDistGeomHelpers.so.1.2023.09.6
  373. lib/libRDKitDistGeometry.so
  374. lib/libRDKitDistGeometry.so.1
  375. lib/libRDKitDistGeometry.so.1.2023.09.6
  376. lib/libRDKitEigenSolvers.so
  377. lib/libRDKitEigenSolvers.so.1
  378. lib/libRDKitEigenSolvers.so.1.2023.09.6
  379. lib/libRDKitFMCS.so
  380. lib/libRDKitFMCS.so.1
  381. lib/libRDKitFMCS.so.1.2023.09.6
  382. lib/libRDKitFileParsers.so
  383. lib/libRDKitFileParsers.so.1
  384. lib/libRDKitFileParsers.so.1.2023.09.6
  385. lib/libRDKitFilterCatalog.so
  386. lib/libRDKitFilterCatalog.so.1
  387. lib/libRDKitFilterCatalog.so.1.2023.09.6
  388. lib/libRDKitFingerprints.so
  389. lib/libRDKitFingerprints.so.1
  390. lib/libRDKitFingerprints.so.1.2023.09.6
  391. lib/libRDKitForceField.so
  392. lib/libRDKitForceField.so.1
  393. lib/libRDKitForceField.so.1.2023.09.6
  394. lib/libRDKitForceFieldHelpers.so
  395. lib/libRDKitForceFieldHelpers.so.1
  396. lib/libRDKitForceFieldHelpers.so.1.2023.09.6
  397. lib/libRDKitFragCatalog.so
  398. lib/libRDKitFragCatalog.so.1
  399. lib/libRDKitFragCatalog.so.1.2023.09.6
  400. lib/libRDKitGeneralizedSubstruct.so
  401. lib/libRDKitGeneralizedSubstruct.so.1
  402. lib/libRDKitGeneralizedSubstruct.so.1.2023.09.6
  403. lib/libRDKitGenericGroups.so
  404. lib/libRDKitGenericGroups.so.1
  405. lib/libRDKitGenericGroups.so.1.2023.09.6
  406. lib/libRDKitGraphMol.so
  407. lib/libRDKitGraphMol.so.1
  408. lib/libRDKitGraphMol.so.1.2023.09.6
  409. lib/libRDKitInfoTheory.so
  410. lib/libRDKitInfoTheory.so.1
  411. lib/libRDKitInfoTheory.so.1.2023.09.6
  412. lib/libRDKitMMPA.so
  413. lib/libRDKitMMPA.so.1
  414. lib/libRDKitMMPA.so.1.2023.09.6
  415. lib/libRDKitMarvinParser.so
  416. lib/libRDKitMarvinParser.so.1
  417. lib/libRDKitMarvinParser.so.1.2023.09.6
  418. lib/libRDKitMolAlign.so
  419. lib/libRDKitMolAlign.so.1
  420. lib/libRDKitMolAlign.so.1.2023.09.6
  421. lib/libRDKitMolCatalog.so
  422. lib/libRDKitMolCatalog.so.1
  423. lib/libRDKitMolCatalog.so.1.2023.09.6
  424. lib/libRDKitMolChemicalFeatures.so
  425. lib/libRDKitMolChemicalFeatures.so.1
  426. lib/libRDKitMolChemicalFeatures.so.1.2023.09.6
  427. lib/libRDKitMolDraw2D.so
  428. lib/libRDKitMolDraw2D.so.1
  429. lib/libRDKitMolDraw2D.so.1.2023.09.6
  430. lib/libRDKitMolEnumerator.so
  431. lib/libRDKitMolEnumerator.so.1
  432. lib/libRDKitMolEnumerator.so.1.2023.09.6
  433. lib/libRDKitMolHash.so
  434. lib/libRDKitMolHash.so.1
  435. lib/libRDKitMolHash.so.1.2023.09.6
  436. lib/libRDKitMolInterchange.so
  437. lib/libRDKitMolInterchange.so.1
  438. lib/libRDKitMolInterchange.so.1.2023.09.6
  439. lib/libRDKitMolStandardize.so
  440. lib/libRDKitMolStandardize.so.1
  441. lib/libRDKitMolStandardize.so.1.2023.09.6
  442. lib/libRDKitMolTransforms.so
  443. lib/libRDKitMolTransforms.so.1
  444. lib/libRDKitMolTransforms.so.1.2023.09.6
  445. lib/libRDKitO3AAlign.so
  446. lib/libRDKitO3AAlign.so.1
  447. lib/libRDKitO3AAlign.so.1.2023.09.6
  448. lib/libRDKitOptimizer.so
  449. lib/libRDKitOptimizer.so.1
  450. lib/libRDKitOptimizer.so.1.2023.09.6
  451. lib/libRDKitPartialCharges.so
  452. lib/libRDKitPartialCharges.so.1
  453. lib/libRDKitPartialCharges.so.1.2023.09.6
  454. lib/libRDKitRDBoost.so
  455. lib/libRDKitRDBoost.so.1
  456. lib/libRDKitRDBoost.so.1.2023.09.6
  457. lib/libRDKitRDGeneral.so
  458. lib/libRDKitRDGeneral.so.1
  459. lib/libRDKitRDGeneral.so.1.2023.09.6
  460. lib/libRDKitRDGeometryLib.so
  461. lib/libRDKitRDGeometryLib.so.1
  462. lib/libRDKitRDGeometryLib.so.1.2023.09.6
  463. lib/libRDKitRDStreams.so
  464. lib/libRDKitRDStreams.so.1
  465. lib/libRDKitRDStreams.so.1.2023.09.6
  466. lib/libRDKitRGroupDecomposition.so
  467. lib/libRDKitRGroupDecomposition.so.1
  468. lib/libRDKitRGroupDecomposition.so.1.2023.09.6
  469. lib/libRDKitRascalMCES.so
  470. lib/libRDKitRascalMCES.so.1
  471. lib/libRDKitRascalMCES.so.1.2023.09.6
  472. lib/libRDKitReducedGraphs.so
  473. lib/libRDKitReducedGraphs.so.1
  474. lib/libRDKitReducedGraphs.so.1.2023.09.6
  475. lib/libRDKitRingDecomposerLib.so
  476. lib/libRDKitRingDecomposerLib.so.1
  477. lib/libRDKitRingDecomposerLib.so.1.2023.09.6
  478. lib/libRDKitSLNParse.so
  479. lib/libRDKitSLNParse.so.1
  480. lib/libRDKitSLNParse.so.1.2023.09.6
  481. lib/libRDKitScaffoldNetwork.so
  482. lib/libRDKitScaffoldNetwork.so.1
  483. lib/libRDKitScaffoldNetwork.so.1.2023.09.6
  484. lib/libRDKitShapeHelpers.so
  485. lib/libRDKitShapeHelpers.so.1
  486. lib/libRDKitShapeHelpers.so.1.2023.09.6
  487. lib/libRDKitSimDivPickers.so
  488. lib/libRDKitSimDivPickers.so.1
  489. lib/libRDKitSimDivPickers.so.1.2023.09.6
  490. lib/libRDKitSmilesParse.so
  491. lib/libRDKitSmilesParse.so.1
  492. lib/libRDKitSmilesParse.so.1.2023.09.6
  493. lib/libRDKitSubgraphs.so
  494. lib/libRDKitSubgraphs.so.1
  495. lib/libRDKitSubgraphs.so.1.2023.09.6
  496. lib/libRDKitSubstructLibrary.so
  497. lib/libRDKitSubstructLibrary.so.1
  498. lib/libRDKitSubstructLibrary.so.1.2023.09.6
  499. lib/libRDKitSubstructMatch.so
  500. lib/libRDKitSubstructMatch.so.1
  501. lib/libRDKitSubstructMatch.so.1.2023.09.6
  502. lib/libRDKitTautomerQuery.so
  503. lib/libRDKitTautomerQuery.so.1
  504. lib/libRDKitTautomerQuery.so.1.2023.09.6
  505. lib/libRDKitTrajectory.so
  506. lib/libRDKitTrajectory.so.1
  507. lib/libRDKitTrajectory.so.1.2023.09.6
  508. lib/libRDKitga.so
  509. lib/libRDKitga.so.1
  510. lib/libRDKitga.so.1.2023.09.6
  511. lib/libRDKithc.so
  512. lib/libRDKithc.so.1
  513. lib/libRDKithc.so.1.2023.09.6
  514. @comment lib/postgresql/rdkit.so
  515. lib/python3.9/site-packages/rdkit/Avalon/__init__.py
  516. lib/python3.9/site-packages/rdkit/Chem/AllChem.py
  517. lib/python3.9/site-packages/rdkit/Chem/AtomPairs/Pairs.py
  518. lib/python3.9/site-packages/rdkit/Chem/AtomPairs/Sheridan.py
  519. lib/python3.9/site-packages/rdkit/Chem/AtomPairs/Torsions.py
  520. lib/python3.9/site-packages/rdkit/Chem/AtomPairs/Utils.py
  521. lib/python3.9/site-packages/rdkit/Chem/AtomPairs/__init__.py
  522. lib/python3.9/site-packages/rdkit/Chem/BRICS.py
  523. lib/python3.9/site-packages/rdkit/Chem/BuildFragmentCatalog.py
  524. lib/python3.9/site-packages/rdkit/Chem/ChemUtils/AlignDepict.py
  525. lib/python3.9/site-packages/rdkit/Chem/ChemUtils/BulkTester.py
  526. lib/python3.9/site-packages/rdkit/Chem/ChemUtils/DescriptorUtilities.py
  527. lib/python3.9/site-packages/rdkit/Chem/ChemUtils/SDFToCSV.py
  528. lib/python3.9/site-packages/rdkit/Chem/ChemUtils/TemplateExpand.py
  529. lib/python3.9/site-packages/rdkit/Chem/ChemUtils/__init__.py
  530. lib/python3.9/site-packages/rdkit/Chem/ChemicalFeatures.py
  531. lib/python3.9/site-packages/rdkit/Chem/ChemicalForceFields.py
  532. lib/python3.9/site-packages/rdkit/Chem/Crippen.py
  533. lib/python3.9/site-packages/rdkit/Chem/DSViewer.py
  534. lib/python3.9/site-packages/rdkit/Chem/Descriptors.py
  535. lib/python3.9/site-packages/rdkit/Chem/Descriptors3D.py
  536. lib/python3.9/site-packages/rdkit/Chem/Draw/FreeSans.ttf
  537. lib/python3.9/site-packages/rdkit/Chem/Draw/IPythonConsole.py
  538. lib/python3.9/site-packages/rdkit/Chem/Draw/InteractiveRenderer.py
  539. lib/python3.9/site-packages/rdkit/Chem/Draw/MolDrawing.py
  540. lib/python3.9/site-packages/rdkit/Chem/Draw/SimilarityMaps.py
  541. lib/python3.9/site-packages/rdkit/Chem/Draw/__init__.py
  542. lib/python3.9/site-packages/rdkit/Chem/Draw/aggCanvas.py
  543. lib/python3.9/site-packages/rdkit/Chem/Draw/cairoCanvas.py
  544. lib/python3.9/site-packages/rdkit/Chem/Draw/canvasbase.py
  545. lib/python3.9/site-packages/rdkit/Chem/Draw/mplCanvas.py
  546. lib/python3.9/site-packages/rdkit/Chem/Draw/qtCanvas.py
  547. lib/python3.9/site-packages/rdkit/Chem/Draw/rdMolDraw2D.so
  548. lib/python3.9/site-packages/rdkit/Chem/Draw/spingCanvas.py
  549. lib/python3.9/site-packages/rdkit/Chem/EState/AtomTypes.py
  550. lib/python3.9/site-packages/rdkit/Chem/EState/EState.py
  551. lib/python3.9/site-packages/rdkit/Chem/EState/EState_VSA.py
  552. lib/python3.9/site-packages/rdkit/Chem/EState/Fingerprinter.py
  553. lib/python3.9/site-packages/rdkit/Chem/EState/__init__.py
  554. lib/python3.9/site-packages/rdkit/Chem/EnumerateHeterocycles.py
  555. lib/python3.9/site-packages/rdkit/Chem/EnumerateStereoisomers.py
  556. lib/python3.9/site-packages/rdkit/Chem/FastSDMolSupplier.py
  557. lib/python3.9/site-packages/rdkit/Chem/FeatFinderCLI.py
  558. lib/python3.9/site-packages/rdkit/Chem/FeatMaps/FeatMapParser.py
  559. lib/python3.9/site-packages/rdkit/Chem/FeatMaps/FeatMapPoint.py
  560. lib/python3.9/site-packages/rdkit/Chem/FeatMaps/FeatMapUtils.py
  561. lib/python3.9/site-packages/rdkit/Chem/FeatMaps/FeatMaps.py
  562. lib/python3.9/site-packages/rdkit/Chem/FeatMaps/__init__.py
  563. lib/python3.9/site-packages/rdkit/Chem/Features/FeatDirUtilsRD.py
  564. lib/python3.9/site-packages/rdkit/Chem/Features/ShowFeats.py
  565. lib/python3.9/site-packages/rdkit/Chem/Features/__init__.py
  566. lib/python3.9/site-packages/rdkit/Chem/FilterCatalog.py
  567. lib/python3.9/site-packages/rdkit/Chem/Fingerprints/ClusterMols.py
  568. lib/python3.9/site-packages/rdkit/Chem/Fingerprints/DbFpSupplier.py
  569. lib/python3.9/site-packages/rdkit/Chem/Fingerprints/FingerprintMols.py
  570. lib/python3.9/site-packages/rdkit/Chem/Fingerprints/MolSimilarity.py
  571. lib/python3.9/site-packages/rdkit/Chem/Fingerprints/SimilarityScreener.py
  572. lib/python3.9/site-packages/rdkit/Chem/Fingerprints/__init__.py
  573. lib/python3.9/site-packages/rdkit/Chem/Fraggle/FraggleSim.py
  574. lib/python3.9/site-packages/rdkit/Chem/Fraggle/__init__.py
  575. lib/python3.9/site-packages/rdkit/Chem/FragmentCatalog.py
  576. lib/python3.9/site-packages/rdkit/Chem/FragmentMatcher.py
  577. lib/python3.9/site-packages/rdkit/Chem/Fragments.py
  578. lib/python3.9/site-packages/rdkit/Chem/FunctionalGroups.py
  579. lib/python3.9/site-packages/rdkit/Chem/GraphDescriptors.py
  580. lib/python3.9/site-packages/rdkit/Chem/Graphs.py
  581. lib/python3.9/site-packages/rdkit/Chem/Lipinski.py
  582. lib/python3.9/site-packages/rdkit/Chem/MACCSkeys.py
  583. lib/python3.9/site-packages/rdkit/Chem/MCS.py
  584. lib/python3.9/site-packages/rdkit/Chem/MolCatalog.py
  585. lib/python3.9/site-packages/rdkit/Chem/MolDb/FingerprintUtils.py
  586. lib/python3.9/site-packages/rdkit/Chem/MolDb/Loader.py
  587. lib/python3.9/site-packages/rdkit/Chem/MolDb/Loader_orig.py
  588. lib/python3.9/site-packages/rdkit/Chem/MolDb/Loader_sa.py
  589. lib/python3.9/site-packages/rdkit/Chem/MolDb/__init__.py
  590. lib/python3.9/site-packages/rdkit/Chem/MolKey/InchiInfo.py
  591. lib/python3.9/site-packages/rdkit/Chem/MolKey/MolKey.py
  592. lib/python3.9/site-packages/rdkit/Chem/MolKey/__init__.py
  593. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/__init__.py
  594. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/charge.py
  595. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/errors.py
  596. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/fragment.py
  597. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/metal.py
  598. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/normalize.py
  599. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/rdMolStandardize.so
  600. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/resonance.py
  601. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/standardize.py
  602. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/tautomer.py
  603. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/test_standardizer.py
  604. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/utils.py
  605. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/validate.py
  606. lib/python3.9/site-packages/rdkit/Chem/MolStandardize/validations.py
  607. lib/python3.9/site-packages/rdkit/Chem/MolSurf.py
  608. lib/python3.9/site-packages/rdkit/Chem/PandasPatcher.py
  609. lib/python3.9/site-packages/rdkit/Chem/PandasTools.py
  610. lib/python3.9/site-packages/rdkit/Chem/Pharm2D/Generate.py
  611. lib/python3.9/site-packages/rdkit/Chem/Pharm2D/Gobbi_Pharm2D.py
  612. lib/python3.9/site-packages/rdkit/Chem/Pharm2D/LazyGenerator.py
  613. lib/python3.9/site-packages/rdkit/Chem/Pharm2D/Matcher.py
  614. lib/python3.9/site-packages/rdkit/Chem/Pharm2D/SigFactory.py
  615. lib/python3.9/site-packages/rdkit/Chem/Pharm2D/Utils.py
  616. lib/python3.9/site-packages/rdkit/Chem/Pharm2D/__init__.py
  617. lib/python3.9/site-packages/rdkit/Chem/Pharm3D/EmbedLib.py
  618. lib/python3.9/site-packages/rdkit/Chem/Pharm3D/ExcludedVolume.py
  619. lib/python3.9/site-packages/rdkit/Chem/Pharm3D/Pharmacophore.py
  620. lib/python3.9/site-packages/rdkit/Chem/Pharm3D/__init__.py
  621. lib/python3.9/site-packages/rdkit/Chem/PropertyMol.py
  622. lib/python3.9/site-packages/rdkit/Chem/PyMol.py
  623. lib/python3.9/site-packages/rdkit/Chem/QED.py
  624. lib/python3.9/site-packages/rdkit/Chem/Randomize.py
  625. lib/python3.9/site-packages/rdkit/Chem/Recap.py
  626. lib/python3.9/site-packages/rdkit/Chem/ReducedGraphs.py
  627. lib/python3.9/site-packages/rdkit/Chem/RegistrationHash.py
  628. lib/python3.9/site-packages/rdkit/Chem/SATIS.py
  629. lib/python3.9/site-packages/rdkit/Chem/SaltRemover.py
  630. lib/python3.9/site-packages/rdkit/Chem/Scaffolds/MurckoScaffold.py
  631. lib/python3.9/site-packages/rdkit/Chem/Scaffolds/ScaffoldNetwork.ipynb
  632. lib/python3.9/site-packages/rdkit/Chem/Scaffolds/__init__.py
  633. lib/python3.9/site-packages/rdkit/Chem/Scaffolds/rdScaffoldNetwork.so
  634. lib/python3.9/site-packages/rdkit/Chem/ShowMols.py
  635. lib/python3.9/site-packages/rdkit/Chem/SimpleEnum/Enumerator.py
  636. lib/python3.9/site-packages/rdkit/Chem/SimpleEnum/__init__.py
  637. lib/python3.9/site-packages/rdkit/Chem/SpacialScore.py
  638. lib/python3.9/site-packages/rdkit/Chem/Subshape/BuilderUtils.py
  639. lib/python3.9/site-packages/rdkit/Chem/Subshape/SubshapeAligner.py
  640. lib/python3.9/site-packages/rdkit/Chem/Subshape/SubshapeBuilder.py
  641. lib/python3.9/site-packages/rdkit/Chem/Subshape/SubshapeObjects.py
  642. lib/python3.9/site-packages/rdkit/Chem/Subshape/__init__.py
  643. lib/python3.9/site-packages/rdkit/Chem/Subshape/testCombined.py
  644. lib/python3.9/site-packages/rdkit/Chem/Suppliers/DbMolSupplier.py
  645. lib/python3.9/site-packages/rdkit/Chem/Suppliers/MolSupplier.py
  646. lib/python3.9/site-packages/rdkit/Chem/Suppliers/__init__.py
  647. lib/python3.9/site-packages/rdkit/Chem/TemplateAlign.py
  648. lib/python3.9/site-packages/rdkit/Chem/TorsionFingerprints.py
  649. lib/python3.9/site-packages/rdkit/Chem/__init__.py
  650. lib/python3.9/site-packages/rdkit/Chem/fmcs/__init__.py
  651. lib/python3.9/site-packages/rdkit/Chem/fmcs/fmcs
  652. lib/python3.9/site-packages/rdkit/Chem/fmcs/fmcs.py
  653. lib/python3.9/site-packages/rdkit/Chem/inchi.py
  654. lib/python3.9/site-packages/rdkit/Chem/nbtests/ChEMBL_quinolones.tsv
  655. lib/python3.9/site-packages/rdkit/Chem/nbtests/github4823.ipynb
  656. lib/python3.9/site-packages/rdkit/Chem/nbtests/rdkit-structure-renderer.ipynb
  657. lib/python3.9/site-packages/rdkit/Chem/rdAbbreviations.so
  658. lib/python3.9/site-packages/rdkit/Chem/rdCIPLabeler.so
  659. lib/python3.9/site-packages/rdkit/Chem/rdChemReactions.so
  660. lib/python3.9/site-packages/rdkit/Chem/rdChemicalFeatures.so
  661. lib/python3.9/site-packages/rdkit/Chem/rdCoordGen.so
  662. lib/python3.9/site-packages/rdkit/Chem/rdDepictor.so
  663. lib/python3.9/site-packages/rdkit/Chem/rdDeprotect.so
  664. lib/python3.9/site-packages/rdkit/Chem/rdDistGeom.so
  665. lib/python3.9/site-packages/rdkit/Chem/rdFMCS.so
  666. lib/python3.9/site-packages/rdkit/Chem/rdFingerprintGenerator.so
  667. lib/python3.9/site-packages/rdkit/Chem/rdForceFieldHelpers.so
  668. lib/python3.9/site-packages/rdkit/Chem/rdGeneralizedSubstruct.so
  669. lib/python3.9/site-packages/rdkit/Chem/rdMHFPFingerprint.so
  670. lib/python3.9/site-packages/rdkit/Chem/rdMMPA.so
  671. lib/python3.9/site-packages/rdkit/Chem/rdMolAlign.so
  672. lib/python3.9/site-packages/rdkit/Chem/rdMolCatalog.so
  673. lib/python3.9/site-packages/rdkit/Chem/rdMolChemicalFeatures.so
  674. lib/python3.9/site-packages/rdkit/Chem/rdMolDescriptors.so
  675. lib/python3.9/site-packages/rdkit/Chem/rdMolEnumerator.so
  676. lib/python3.9/site-packages/rdkit/Chem/rdMolHash.so
  677. lib/python3.9/site-packages/rdkit/Chem/rdMolInterchange.so
  678. lib/python3.9/site-packages/rdkit/Chem/rdMolTransforms.so
  679. lib/python3.9/site-packages/rdkit/Chem/rdPartialCharges.so
  680. lib/python3.9/site-packages/rdkit/Chem/rdRGroupDecomposition.so
  681. lib/python3.9/site-packages/rdkit/Chem/rdRascalMCES.so
  682. lib/python3.9/site-packages/rdkit/Chem/rdReducedGraphs.so
  683. lib/python3.9/site-packages/rdkit/Chem/rdSLNParse.so
  684. lib/python3.9/site-packages/rdkit/Chem/rdShapeHelpers.so
  685. lib/python3.9/site-packages/rdkit/Chem/rdSubstructLibrary.so
  686. lib/python3.9/site-packages/rdkit/Chem/rdTautomerQuery.so
  687. lib/python3.9/site-packages/rdkit/Chem/rdchem.so
  688. lib/python3.9/site-packages/rdkit/Chem/rdfiltercatalog.so
  689. lib/python3.9/site-packages/rdkit/Chem/rdfragcatalog.so
  690. lib/python3.9/site-packages/rdkit/Chem/rdmolfiles.so
  691. lib/python3.9/site-packages/rdkit/Chem/rdmolops.so
  692. lib/python3.9/site-packages/rdkit/Chem/rdqueries.so
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  953. lib/python3.9/site-packages/rdkit/sping/patches/Imaging-1.1-fixplugin-path
  954. lib/python3.9/site-packages/rdkit/sping/patches/Imaging-1.1.1.diff
  955. lib/python3.9/site-packages/rdkit/sping/pid.py
  956. lib/python3.9/site-packages/rdkit/sping/stringformat.py
  957. lib/python3.9/site-packages/rdkit/sping/tests/__init__.py
  958. lib/python3.9/site-packages/rdkit/sping/tests/pidtest.py
  959. lib/python3.9/site-packages/rdkit/sping/tests/pstests.py
  960. lib/python3.9/site-packages/rdkit/sping/tests/testallps.py
  961. lib/python3.9/site-packages/rdkit/sping/util/HTMLPiddler.py
  962. lib/python3.9/site-packages/rdkit/sping/util/__init__.py
  963. lib/python3.9/site-packages/rdkit/sping/utils.py
  964. lib/python3.9/site-packages/rdkit/utils/__init__.py
  965. lib/python3.9/site-packages/rdkit/utils/cactvs.py
  966. lib/python3.9/site-packages/rdkit/utils/chemdraw.py
  967. lib/python3.9/site-packages/rdkit/utils/chemdraw_qax.py
  968. lib/python3.9/site-packages/rdkit/utils/chemutils.py
  969. lib/python3.9/site-packages/rdkit/utils/comhack.py
  970. lib/python3.9/site-packages/rdkit/utils/fileutils.py
  971. lib/python3.9/site-packages/rdkit/utils/listutils.py
  972. lib/python3.9/site-packages/rdkit/utils/retest.txt
  973. lib/python3.9/site-packages/rdkit/utils/spiral.py
  974. share/RDKit/Contrib/AtomAtomSimilarity/AtomAtomPathSimilarity.py
  975. share/RDKit/Contrib/CMakeLists.txt
  976. share/RDKit/Contrib/CalcLigRMSD/CalcLigRMSD.py
  977. share/RDKit/Contrib/CalcLigRMSD/Examples_CalcLigRMSD.ipynb
  978. share/RDKit/Contrib/CalcLigRMSD/README.md
  979. share/RDKit/Contrib/CalcLigRMSD/data/1C9_renamed.pdb
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  981. share/RDKit/Contrib/CalcLigRMSD/data/3m11_AKI.pdb
  982. share/RDKit/Contrib/CalcLigRMSD/data/3w2c_N15.pdb
  983. share/RDKit/Contrib/CalcLigRMSD/data/4i23_1C9.pdb
  984. share/RDKit/Contrib/CalcLigRMSD/data/4i24_1C9.pdb
  985. share/RDKit/Contrib/CalcLigRMSD/data/4uzh_JVE.pdb
  986. share/RDKit/Contrib/CalcLigRMSD/data/5dpv.pdb
  987. share/RDKit/Contrib/CalcLigRMSD/data/5dt0.pdb
  988. share/RDKit/Contrib/CalcLigRMSD/data/6c83.pdb
  989. share/RDKit/Contrib/CalcLigRMSD/data/ACP_crystal_aligned_1.pdb
  990. share/RDKit/Contrib/CalcLigRMSD/data/ACP_crystal_aligned_2.pdb
  991. share/RDKit/Contrib/CalcLigRMSD/data/ACP_renamed.pdb
  992. share/RDKit/Contrib/CalcLigRMSD/data/AKI_renamed.pdb
  993. share/RDKit/Contrib/CalcLigRMSD/data/BEG_test.pdb
  994. share/RDKit/Contrib/CalcLigRMSD/data/JVE_renamed.pdb
  995. share/RDKit/Contrib/CalcLigRMSD/data/N15_renamed.pdb
  996. share/RDKit/Contrib/CalcLigRMSD/data/SKE_crystal_aligned_1.pdb
  997. share/RDKit/Contrib/CalcLigRMSD/data/SKE_renamed.pdb
  998. share/RDKit/Contrib/CalcLigRMSD/data/aurka_protein_2c6e.pdb
  999. share/RDKit/Contrib/CalcLigRMSD/data/crystal_aligned.pdb
  1000. share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_ACP_pH74_netcharge1.pdb
  1001. share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_AKI_pH74_netcharge1.pdb
  1002. share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_JVE_pH74_netcharge1.pdb
  1003. share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_N15_pH74_netcharge1.pdb
  1004. share/RDKit/Contrib/CalcLigRMSD/data/docked_2c6e_SKE_pH74_netcharge1.pdb
  1005. share/RDKit/Contrib/CalcLigRMSD/data/docked_3w2p_1C9_pH74_netcharge1.pdb
  1006. share/RDKit/Contrib/CalcLigRMSD/data/lig_crystal_aligned.pdb
  1007. share/RDKit/Contrib/CalcLigRMSD/figures/1C9.png
  1008. share/RDKit/Contrib/CalcLigRMSD/figures/5dpv_complex.png
  1009. share/RDKit/Contrib/CalcLigRMSD/figures/6c83_complex.png
  1010. share/RDKit/Contrib/CalcLigRMSD/figures/AKI.png
  1011. share/RDKit/Contrib/CalcLigRMSD/figures/BEG.png
  1012. share/RDKit/Contrib/CalcLigRMSD/figures/JVE.png
  1013. share/RDKit/Contrib/CalcLigRMSD/figures/N15.png
  1014. share/RDKit/Contrib/ChiralPairs/ChiralDescriptors.py
  1015. share/RDKit/Contrib/ChiralPairs/README.txt
  1016. share/RDKit/Contrib/ConformerParser/CMakeLists.txt
  1017. share/RDKit/Contrib/ConformerParser/ConformerParser.cpp
  1018. share/RDKit/Contrib/ConformerParser/ConformerParser.h
  1019. share/RDKit/Contrib/ConformerParser/Wrap/CMakeLists.txt
  1020. share/RDKit/Contrib/ConformerParser/Wrap/rdConformerParser.cpp
  1021. share/RDKit/Contrib/ConformerParser/Wrap/testConformerParser.py
  1022. share/RDKit/Contrib/ConformerParser/Wrap/test_list.py
  1023. share/RDKit/Contrib/ConformerParser/test.cpp
  1024. share/RDKit/Contrib/ConformerParser/test_list.py
  1025. share/RDKit/Contrib/Fastcluster/README.md
  1026. share/RDKit/Contrib/Fastcluster/cdk2.smi
  1027. share/RDKit/Contrib/Fastcluster/centroid.tsv
  1028. share/RDKit/Contrib/Fastcluster/clustered.tsv
  1029. share/RDKit/Contrib/Fastcluster/clustered_parse.tsv
  1030. share/RDKit/Contrib/Fastcluster/fastcluster.py
  1031. share/RDKit/Contrib/Fastcluster/fp.tsv
  1032. share/RDKit/Contrib/Fastcluster/testdata/cdk2.sdf
  1033. share/RDKit/Contrib/Fastcluster/testdata/converted.smi
  1034. share/RDKit/Contrib/Fastcluster/testdata/sdf2smi.py
  1035. share/RDKit/Contrib/FreeWilson/README.md
  1036. share/RDKit/Contrib/FreeWilson/data/CHEMBL2321810.smi
  1037. share/RDKit/Contrib/FreeWilson/data/CHEMBL2321810_act.csv
  1038. share/RDKit/Contrib/FreeWilson/data/CHEMBL2321810_scaffold.mol
  1039. share/RDKit/Contrib/FreeWilson/freewilson.py
  1040. share/RDKit/Contrib/FreeWilson/pytest.ini
  1041. share/RDKit/Contrib/FreeWilson/requirements.txt
  1042. share/RDKit/Contrib/FreeWilson/setup.py
  1043. share/RDKit/Contrib/FreeWilson/test/test_freewilson.py
  1044. share/RDKit/Contrib/Glare/README.txt
  1045. share/RDKit/Contrib/Glare/glare.py
  1046. share/RDKit/Contrib/IFG/README
  1047. share/RDKit/Contrib/IFG/ifg.py
  1048. share/RDKit/Contrib/LEF/AddLabels.py
  1049. share/RDKit/Contrib/LEF/ClusterFps.py
  1050. share/RDKit/Contrib/LEF/CreateFps.py
  1051. share/RDKit/Contrib/LEF/DistancePlot.py
  1052. share/RDKit/Contrib/LEF/DistancePredict.py
  1053. share/RDKit/Contrib/LEF/README.txt
  1054. share/RDKit/Contrib/M_Kossner/BaseFeatures_DIP2_NoMicrospecies.fdef
  1055. share/RDKit/Contrib/M_Kossner/Frames.py
  1056. share/RDKit/Contrib/M_Kossner/README
  1057. share/RDKit/Contrib/MolVS/molvs_cli.py
  1058. share/RDKit/Contrib/NIBRSubstructureFilters/FilterSet_NIBR2019_wPubChemExamples.html
  1059. share/RDKit/Contrib/NIBRSubstructureFilters/README.md
  1060. share/RDKit/Contrib/NIBRSubstructureFilters/SubstructureFilter_HitTriaging_wPubChemExamples.csv
  1061. share/RDKit/Contrib/NIBRSubstructureFilters/assignSubstructureFilters.py
  1062. share/RDKit/Contrib/NIBRSubstructureFilters/examples/chembl24_structs_randomtestSample_100.csv
  1063. share/RDKit/Contrib/NIBRSubstructureFilters/examples/chembl24_structs_randomtestSample_100_out.csv
  1064. share/RDKit/Contrib/NIBRSubstructureFilters/filterExamples.png
  1065. share/RDKit/Contrib/NP_Score/README
  1066. share/RDKit/Contrib/NP_Score/npscorer.py
  1067. share/RDKit/Contrib/NP_Score/publicnp.model.gz
  1068. share/RDKit/Contrib/PBF/Makefile
  1069. share/RDKit/Contrib/PBF/PBFRDKit.cpp
  1070. share/RDKit/Contrib/PBF/PBFRDKit.h
  1071. share/RDKit/Contrib/PBF/README
  1072. share/RDKit/Contrib/PBF/demo.cpp
  1073. share/RDKit/Contrib/PBF/pbf.py
  1074. share/RDKit/Contrib/PBF/testData/egfr.out
  1075. share/RDKit/Contrib/PBF/testData/egfr.sdf
  1076. share/RDKit/Contrib/RxnRoleAssignment/README.txt
  1077. share/RDKit/Contrib/RxnRoleAssignment/__init__.py
  1078. share/RDKit/Contrib/RxnRoleAssignment/identifyReactants.py
  1079. share/RDKit/Contrib/RxnRoleAssignment/utils.py
  1080. share/RDKit/Contrib/SA_Score/README
  1081. share/RDKit/Contrib/SA_Score/UnitTestSAScore.py
  1082. share/RDKit/Contrib/SA_Score/data/zim.100.txt
  1083. share/RDKit/Contrib/SA_Score/fpscores.pkl.gz
  1084. share/RDKit/Contrib/SA_Score/sascorer.py
  1085. share/RDKit/Contrib/fraggle/atomcontrib.py
  1086. share/RDKit/Contrib/fraggle/cxn_tversky.py
  1087. share/RDKit/Contrib/fraggle/data/ChEMBL_11265_actives.smi
  1088. share/RDKit/Contrib/fraggle/data/final_fraggle_results.csv
  1089. share/RDKit/Contrib/fraggle/data/fragmentation_tversky_out
  1090. share/RDKit/Contrib/fraggle/data/query.smi
  1091. share/RDKit/Contrib/fraggle/data/query_fragmentation.csv
  1092. share/RDKit/Contrib/fraggle/fraggle.py
  1093. share/RDKit/Contrib/fraggle/rdkit_tversky.py
  1094. share/RDKit/Contrib/fraggle/readme.txt
  1095. share/RDKit/Contrib/mmpa/README.txt
  1096. share/RDKit/Contrib/mmpa/cansmirk.py
  1097. share/RDKit/Contrib/mmpa/create_mmp_db.py
  1098. share/RDKit/Contrib/mmpa/data/sample.smi
  1099. share/RDKit/Contrib/mmpa/data/sample_cansmirks.txt
  1100. share/RDKit/Contrib/mmpa/data/sample_db_input_smi.txt
  1101. share/RDKit/Contrib/mmpa/data/sample_db_input_subs.txt
  1102. share/RDKit/Contrib/mmpa/data/sample_db_input_subs_smarts.txt
  1103. share/RDKit/Contrib/mmpa/data/sample_db_input_trans.txt
  1104. share/RDKit/Contrib/mmpa/data/sample_db_input_trans_smarts.txt
  1105. share/RDKit/Contrib/mmpa/data/sample_db_search_smi_output.txt
  1106. share/RDKit/Contrib/mmpa/data/sample_db_search_subs_output.txt
  1107. share/RDKit/Contrib/mmpa/data/sample_db_search_subs_smart_output.txt
  1108. share/RDKit/Contrib/mmpa/data/sample_db_search_trans_output.txt
  1109. share/RDKit/Contrib/mmpa/data/sample_db_search_trans_smarts_output.txt
  1110. share/RDKit/Contrib/mmpa/data/sample_fragmented.txt
  1111. share/RDKit/Contrib/mmpa/data/sample_mmps_default.csv
  1112. share/RDKit/Contrib/mmpa/data/sample_mmps_maxheavy.csv
  1113. share/RDKit/Contrib/mmpa/data/sample_mmps_maxratio.csv
  1114. share/RDKit/Contrib/mmpa/data/sample_mmps_sym.csv
  1115. share/RDKit/Contrib/mmpa/data/sample_mmps_sym_maxheavy.csv
  1116. share/RDKit/Contrib/mmpa/data/sample_mol_trans_output.txt
  1117. share/RDKit/Contrib/mmpa/data/sample_smiles_mol_trans.smi
  1118. share/RDKit/Contrib/mmpa/data/sample_smirks.txt
  1119. share/RDKit/Contrib/mmpa/data/sample_smirks_mol_trans.txt
  1120. share/RDKit/Contrib/mmpa/data/sample_transfroms.txt
  1121. share/RDKit/Contrib/mmpa/data/simple.smi
  1122. share/RDKit/Contrib/mmpa/indexing.py
  1123. share/RDKit/Contrib/mmpa/mol_transform.py
  1124. share/RDKit/Contrib/mmpa/rfrag.py
  1125. share/RDKit/Contrib/mmpa/search_mmp_db.py
  1126. share/RDKit/Contrib/mmpa/test_list.py
  1127. share/RDKit/Contrib/mmpa/test_rfrag.py
  1128. share/RDKit/Contrib/pzc/p_con.html
  1129. share/RDKit/Contrib/pzc/p_con.py
  1130. share/RDKit/Contrib/pzc/readme.md
  1131. share/RDKit/Data/BaseFeatures.fdef
  1132. share/RDKit/Data/Crippen.txt
  1133. share/RDKit/Data/DTDs/RD_Dataset.dtd
  1134. share/RDKit/Data/DTDs/RD_Model.dtd
  1135. share/RDKit/Data/DTDs/validate.py
  1136. share/RDKit/Data/Fonts/Amadeus.ttf
  1137. share/RDKit/Data/Fonts/ComicNeue-Bold.ttf
  1138. share/RDKit/Data/Fonts/ComicNeue-BoldItalic.ttf
  1139. share/RDKit/Data/Fonts/ComicNeue-Italic.ttf
  1140. share/RDKit/Data/Fonts/ComicNeue-Light.ttf
  1141. share/RDKit/Data/Fonts/ComicNeue-LightItalic.ttf
  1142. share/RDKit/Data/Fonts/ComicNeue-Regular.ttf
  1143. share/RDKit/Data/Fonts/OFL.txt
  1144. share/RDKit/Data/Fonts/Telex-Regular.ttf
  1145. share/RDKit/Data/Fonts/amadeus_font_license.txt
  1146. share/RDKit/Data/Fonts/font_dumper.py
  1147. share/RDKit/Data/Fonts/roboto_regular_license.txt
  1148. share/RDKit/Data/Fonts/telex_font_license.txt
  1149. share/RDKit/Data/FragmentDescriptors.csv
  1150. share/RDKit/Data/FunctionalGroups.txt
  1151. share/RDKit/Data/Functional_Group_Hierarchy.txt
  1152. share/RDKit/Data/NCI/first_200.props.sdf
  1153. share/RDKit/Data/NCI/first_200.tpsa.csv
  1154. share/RDKit/Data/NCI/first_5K.smi
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  1156. share/RDKit/Data/Pains/README.md
  1157. share/RDKit/Data/Pains/test_data/run_tests.py
  1158. share/RDKit/Data/Pains/test_data/test_set3.txt
  1159. share/RDKit/Data/Pains/test_data/wehi_mols.csv
  1160. share/RDKit/Data/Pains/wehi_pains.csv
  1161. share/RDKit/Data/RDData.sqlt
  1162. share/RDKit/Data/RDTests.sqlt
  1163. share/RDKit/Data/Salts.txt
  1164. share/RDKit/Data/SmartsLib/RLewis_smarts.txt
  1165. share/RDKit/Data/SmartsLib/patty_rules.txt
  1166. share/RDKit/Data/SmartsLib/tests/bench2.py
  1167. share/RDKit/Data/SmartsLib/tests/fps.1000.counts.pkl.gz
  1168. share/RDKit/Data/SmartsLib/tests/mols.1000.pkl.gz
  1169. share/RDKit/Data/rddata.sql
  1170. share/RDKit/Data/struchk/checkfgs.chk
  1171. share/RDKit/Data/struchk/checkfgs.opt
  1172. share/RDKit/Data/struchk/checkfgs.trn
  1173. share/RDKit/Projects/DbCLI/CreateDb.py
  1174. share/RDKit/Projects/DbCLI/SearchDb.py
  1175. share/RDKit/Projects/DbCLI/TestDbCLI.py
  1176. share/RDKit/Projects/DbCLI/moe_like.dsc
  1177. share/RDKit/Projects/DbCLI/testData/README
  1178. share/RDKit/Projects/DbCLI/testData/bzr.2.smi
  1179. share/RDKit/Projects/DbCLI/testData/bzr.sdf
  1180. share/RDKit/Projects/DbCLI/testData/bzr.smi
  1181. share/RDKit/Projects/DbCLI/testData/bzr_q1.mol
  1182. share/RDKit/Projects/DbCLI/testData/pubchem.200.sdf
  1183. share/RDKit/README
  1184. share/RDKit/Scripts/FeatFinderCLI.py
  1185. share/RDKit/Scripts/PythonFormat.py
  1186. share/RDKit/Scripts/README.md
  1187. share/RDKit/Scripts/create_deb_packages.sh
  1188. share/RDKit/Scripts/gen_rdkit_stubs/__init__.py
  1189. share/RDKit/Scripts/gen_rdkit_stubs/__main__.py
  1190. share/RDKit/Scripts/gen_rdkit_stubs/worker.py
  1191. share/RDKit/Scripts/patch_rdkit_docstrings/__init__.py
  1192. share/RDKit/Scripts/patch_rdkit_docstrings/__main__.py
  1193. share/RDKit/Scripts/patch_rdkit_docstrings/clang_worker.py
  1194. share/RDKit/Scripts/test.sh
  1195. share/RDKit/license.txt
  1196. @comment share/postgresql/extension/rdkit--3.8--4.0.sql
  1197. @comment share/postgresql/extension/rdkit--4.0--4.0.1.sql
  1198. @comment share/postgresql/extension/rdkit--4.0.1--4.1.sql
  1199. @comment share/postgresql/extension/rdkit--4.1--4.1.1.sql
  1200. @comment share/postgresql/extension/rdkit--4.1.1--4.2.sql
  1201. @comment share/postgresql/extension/rdkit--4.2--4.3.0.sql
  1202. @comment share/postgresql/extension/rdkit--4.3.0.sql
  1203. @comment share/postgresql/extension/rdkit.control
  1204. @owner
  1205. @group
  1206. @mode
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Dependency lines:
  • rdkit>0:science/rdkit
To install the port:
cd /usr/ports/science/rdkit/ && make install clean
To add the package, run one of these commands:
  • pkg install science/rdkit
  • pkg install rdkit
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.
PKGNAME: rdkit
Flavors: there is no flavor information for this port.
distinfo:
TIMESTAMP = 1709878620 SHA256 (rdkit-2023.09.6/Comic_Neue.zip) = ee69c0c8f7ae7777cea33d9df1437815b0c79b12bd5d9ec7ca2877983bb6b980 SIZE (rdkit-2023.09.6/Comic_Neue.zip) = 180682

Expand this list (4 items)

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SHA256 (rdkit-2023.09.6/rdkit-rdkit-Release_2023_09_6_GH0.tar.gz) = e8f580db8fe14070d009adafb1f0e5b15c12ebe6c1cf4e99085c0615be3996fc SIZE (rdkit-2023.09.6/rdkit-rdkit-Release_2023_09_6_GH0.tar.gz) = 80239558 SHA256 (rdkit-2023.09.6/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 944b5816712a48bbf88aa25d4300ce11871ddf6e971218eac08f90ed2192f715 SIZE (rdkit-2023.09.6/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 137931

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No package information for this port in our database
Sometimes this happens. Not all ports have packages. Perhaps there is a build error. Check the fallout link: pkg-fallout
Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. catch>0 : devel/catch
  2. flex : textproc/flex
  3. rapidjson>=0 : devel/rapidjson
  4. py39-numpy>=1.16,1<1.26,1 : math/py-numpy@py39
  5. bison : devel/bison
  6. cmake : devel/cmake-core
  7. ninja : devel/ninja
  8. eigen3.pc : math/eigen3
  9. python3.9 : lang/python39
Test dependencies:
  1. python3.9 : lang/python39
Runtime dependencies:
  1. py39-numpy>=1.16,1<1.26,1 : math/py-numpy@py39
  2. py39-pillow>=7.0.0 : graphics/py-pillow@py39
  3. py39-matplotlib>0 : math/py-matplotlib@py39
  4. py39-reportlab>0 : print/py-reportlab@py39
  5. python3.9 : lang/python39
Library dependencies:
  1. libboost_system.so : devel/boost-libs
  2. libcoordgen.so : science/coordgenlibs
  3. libfreetype.so : print/freetype2
  4. libmaeparser.so : science/maeparser
  5. libboost_python39.so : devel/boost-python-libs@py39
This port is required by:
for Build
  1. science/votca
for Run
  1. science/py-MDAnalysis
  2. science/votca

Configuration Options:
===> The following configuration options are available for rdkit-2023.09.6: DOCS=on: Build and/or install documentation PGSQL=off: Build the PostgreSQL cartridge PYTHON=on: Python bindings or support ===> Use 'make config' to modify these settings
Options name:
science_rdkit
USES:
bison:build cmake compiler:c++11-lang eigen:3 python
FreshPorts was unable to extract/find any pkg message
Master Sites:
Expand this list (1 items)
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  1. https://codeload.github.com/rdkit/rdkit/tar.gz/Release_2023_09_6?dummy=/
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Number of commits found: 65

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
2023.09.6
27 May 2024 20:56:47
commit hash: 5214e6c42205281ba96573407a26619a220ad969commit hash: 5214e6c42205281ba96573407a26619a220ad969commit hash: 5214e6c42205281ba96573407a26619a220ad969commit hash: 5214e6c42205281ba96573407a26619a220ad969 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Broken on 15 aarch64

Reported by:	fallout
2023.09.6
17 Mar 2024 08:21:51
commit hash: 6665aeaf08217829555f42085a46226b47da9e2ccommit hash: 6665aeaf08217829555f42085a46226b47da9e2ccommit hash: 6665aeaf08217829555f42085a46226b47da9e2ccommit hash: 6665aeaf08217829555f42085a46226b47da9e2c files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Clang-17 crashes on FreeBSD 15 amd64

Reported by:	fallout
2023.09.6
08 Mar 2024 10:25:52
commit hash: e7c943f4dffcc36a77de4fc4031ad0a938910797commit hash: e7c943f4dffcc36a77de4fc4031ad0a938910797commit hash: e7c943f4dffcc36a77de4fc4031ad0a938910797commit hash: e7c943f4dffcc36a77de4fc4031ad0a938910797 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: update 2023_09_5 → 2023_09_6

Reported by:	portscout
2023.09.5
13 Feb 2024 16:44:08
commit hash: b0f5256f17a15e6b91d7cec952e80b4d567fc5d3commit hash: b0f5256f17a15e6b91d7cec952e80b4d567fc5d3commit hash: b0f5256f17a15e6b91d7cec952e80b4d567fc5d3commit hash: b0f5256f17a15e6b91d7cec952e80b4d567fc5d3 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: update 2023_09_3 → 2023_09_5

Reported by:	portscout
2023.09.3_1
13 Feb 2024 14:44:22
commit hash: db616534ff99d6268997e2f30858891e20641a1ecommit hash: db616534ff99d6268997e2f30858891e20641a1ecommit hash: db616534ff99d6268997e2f30858891e20641a1ecommit hash: db616534ff99d6268997e2f30858891e20641a1e files touched by this commit
Dima Panov (fluffy) search for other commits by this committer
devel/boost: bump consumers after library update
2023.09.3
14 Dec 2023 23:19:48
commit hash: 43d48449f4465856dfabf664d31af88ddd8ec677commit hash: 43d48449f4465856dfabf664d31af88ddd8ec677commit hash: 43d48449f4465856dfabf664d31af88ddd8ec677commit hash: 43d48449f4465856dfabf664d31af88ddd8ec677 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update/add BROKEN_xx lines
2023.09.3
07 Dec 2023 08:37:47
commit hash: 994b9154c9e85a4aec42ee8bc86b60ca96708bb5commit hash: 994b9154c9e85a4aec42ee8bc86b60ca96708bb5commit hash: 994b9154c9e85a4aec42ee8bc86b60ca96708bb5commit hash: 994b9154c9e85a4aec42ee8bc86b60ca96708bb5 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: update 2023_09_1 → 2023_09_3

Reported by:	portscout
2023.09.1
15 Oct 2023 22:06:36
commit hash: cfaac4b2ed6acd97474358fcaf1958c261da5aa2commit hash: cfaac4b2ed6acd97474358fcaf1958c261da5aa2commit hash: cfaac4b2ed6acd97474358fcaf1958c261da5aa2commit hash: cfaac4b2ed6acd97474358fcaf1958c261da5aa2 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: update 2023_03_3 → 2023_09_1

Reported by:	portscout
2023.03.3_1
27 Sep 2023 14:36:30
commit hash: 21d8008e86830262f2a33a6dca9ddf2478cd6487commit hash: 21d8008e86830262f2a33a6dca9ddf2478cd6487commit hash: 21d8008e86830262f2a33a6dca9ddf2478cd6487commit hash: 21d8008e86830262f2a33a6dca9ddf2478cd6487 files touched by this commit
Dima Panov (fluffy) search for other commits by this committer
devel/boost*: bump all consumers after 1.83.0
2023.03.3
18 Aug 2023 15:55:05
commit hash: f2fb004db55980ccbe44e502c23b8f88409a0768commit hash: f2fb004db55980ccbe44e502c23b8f88409a0768commit hash: f2fb004db55980ccbe44e502c23b8f88409a0768commit hash: f2fb004db55980ccbe44e502c23b8f88409a0768 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update 2023_03_2 → 2023_03_3

Reported by:	portscout
2023.03.2
18 Aug 2023 02:57:08
commit hash: abccbbee108b64c36c50a076e0df0d9ff66e547bcommit hash: abccbbee108b64c36c50a076e0df0d9ff66e547bcommit hash: abccbbee108b64c36c50a076e0df0d9ff66e547bcommit hash: abccbbee108b64c36c50a076e0df0d9ff66e547b files touched by this commit
Muhammad Moinur Rahman (bofh) search for other commits by this committer
science/rdkit: Mark BROKEN on FreeBSD 14

Fails to compile as clang crashes with:
error: clang frontend command failed with exit code 134

Have tried to build with llvm14 and llvm15 and it builds but there are
lots of modules which are not built.

Approved by:	portmgr (blanket)
Sponsored by:	The FreeBSD Foundation
2023.03.2
27 Jun 2023 19:34:34
commit hash: 3d9a815d9c5acbb71f4bb07738bdeab4879feacbcommit hash: 3d9a815d9c5acbb71f4bb07738bdeab4879feacbcommit hash: 3d9a815d9c5acbb71f4bb07738bdeab4879feacbcommit hash: 3d9a815d9c5acbb71f4bb07738bdeab4879feacb files touched by this commit
Rene Ladan (rene) search for other commits by this committer
all: remove explicit versions in USES=python for "3.x+"

The logic in USES=python will automatically convert this to 3.8+ by
itself.

Adjust two ports that only had Python 3.7 mentioned but build fine
on Python 3.8 too.

finance/quickfix: mark BROKEN with PYTHON

libtool: compile:  c++ -DHAVE_CONFIG_H -I. -I../.. -I -I. -I.. -I../.. -I../C++
-DLIBICONV_PLUG -DPYTHON_MAJOR_VERSION=3 -Wno-unused-variable
-Wno-maybe-uninitialized -O2 -pipe -DLIBICONV_PLUG -fstack-protector-strong
-fno-strict-aliasing -DLIBICONV_PLUG -Wall -ansi
-Wno-unused-command-line-argument -Wpointer-arith -Wwrite-strings
-Wno-overloaded-virtual -Wno-deprecated-declarations -Wno-deprecated -std=c++0x
-MT _quickfix_la-QuickfixPython.lo -MD -MP -MF
.deps/_quickfix_la-QuickfixPython.Tpo -c QuickfixPython.cpp  -fPIC -DPIC -o
.libs/_quickfix_la-QuickfixPython.o
warning: unknown warning option '-Wno-maybe-uninitialized'; did you mean
'-Wno-uninitialized'? [-Wunknown-warning-option]
QuickfixPython.cpp:175:11: fatal error: 'Python.h' file not found
          ^~~~~~~~~~
1 warning and 1 error generated.

Reviewed by:	portmgr, vishwin, yuri
Differential Revision:	<https://reviews.freebsd.org/D40568>
2023.03.2
20 Jun 2023 17:44:00
commit hash: fc0ecf7cbc080f2a3fc646ea8c7407989851b950commit hash: fc0ecf7cbc080f2a3fc646ea8c7407989851b950commit hash: fc0ecf7cbc080f2a3fc646ea8c7407989851b950commit hash: fc0ecf7cbc080f2a3fc646ea8c7407989851b950 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update 2022_03_5 → 2023_03_2

Reported by:	portscout
2022.03.5_4
27 Apr 2023 18:25:55
commit hash: 3e45e8e24481fab02384c55a1e655d1dc1b781c6commit hash: 3e45e8e24481fab02384c55a1e655d1dc1b781c6commit hash: 3e45e8e24481fab02384c55a1e655d1dc1b781c6commit hash: 3e45e8e24481fab02384c55a1e655d1dc1b781c6 files touched by this commit
Dima Panov (fluffy) search for other commits by this committer
*/*: bump all direct Boost cunsumers
2022.03.5_3
23 Apr 2023 09:09:58
commit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5b files touched by this commit
Gerald Pfeifer (gerald) search for other commits by this committer
*: Bump PORTREVISIONs for math/mpc update to 1.3.1
2022.03.5_2
16 Jan 2023 19:32:07
commit hash: e1287d0d1228d93e469256fa6c4c824b9d20426bcommit hash: e1287d0d1228d93e469256fa6c4c824b9d20426bcommit hash: e1287d0d1228d93e469256fa6c4c824b9d20426bcommit hash: e1287d0d1228d93e469256fa6c4c824b9d20426b files touched by this commit
Dima Panov (fluffy) search for other commits by this committer
*/*:	bump libboost*.so libraries consumert after Boost upgrade
07 Sep 2022 21:58:51
commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash: fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
Remove WWW entries moved into port Makefiles

Commit b7f05445c00f has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.

This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.

Approved by:		portmgr (tcberner)
2022.03.5_1
07 Sep 2022 21:10:59
commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash: b7f05445c00f2625aa19b4154ebcbce5ed2daa52 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
Add WWW entries to port Makefiles

It has been common practice to have one or more URLs at the end of the
ports' pkg-descr files, one per line and prefixed with "WWW:". These
URLs should point at a project website or other relevant resources.

Access to these URLs required processing of the pkg-descr files, and
they have often become stale over time. If more than one such URL was
present in a pkg-descr file, only the first one was tarnsfered into
the port INDEX, but for many ports only the last line did contain the
port specific URL to further information.

There have been several proposals to make a project URL available as
a macro in the ports' Makefiles, over time.
(Only the first 15 lines of the commit message are shown above View all of this commit message)
2022.03.5_1
12 Aug 2022 14:46:53
commit hash: 4cf39decb348615b9c8a28370d987a85d1b8a5edcommit hash: 4cf39decb348615b9c8a28370d987a85d1b8a5edcommit hash: 4cf39decb348615b9c8a28370d987a85d1b8a5edcommit hash: 4cf39decb348615b9c8a28370d987a85d1b8a5ed files touched by this commit
Dima Panov (fluffy) search for other commits by this committer
*/*: bump all consumers after recent boost upgrade
2022.03.5
07 Aug 2022 05:46:36
commit hash: 23eb6960a48087ebd12b0f562739c94a0c4a347bcommit hash: 23eb6960a48087ebd12b0f562739c94a0c4a347bcommit hash: 23eb6960a48087ebd12b0f562739c94a0c4a347bcommit hash: 23eb6960a48087ebd12b0f562739c94a0c4a347b files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update 2022.03.4 -> 2022.03.5

Reported by:	portscout
2022.03.4
06 Jul 2022 03:20:52
commit hash: 6089adb1659eee56e166507bdaaa1aa45812c925commit hash: 6089adb1659eee56e166507bdaaa1aa45812c925commit hash: 6089adb1659eee56e166507bdaaa1aa45812c925commit hash: 6089adb1659eee56e166507bdaaa1aa45812c925 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update 2022.03.3 -> 2022.03.4

Reported by:	portscout
2022.03.3
03 Jun 2022 07:17:04
commit hash: a37bcde40faab2795980399c88595e93d7de6013commit hash: a37bcde40faab2795980399c88595e93d7de6013commit hash: a37bcde40faab2795980399c88595e93d7de6013commit hash: a37bcde40faab2795980399c88595e93d7de6013 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update 2022.03.2 -> 2022.03.3

Reported by:	portscout
2022.03.2_1
22 May 2022 20:17:16
commit hash: b082b3d13e8c4872b73fb681eb99b261926ac9cdcommit hash: b082b3d13e8c4872b73fb681eb99b261926ac9cdcommit hash: b082b3d13e8c4872b73fb681eb99b261926ac9cdcommit hash: b082b3d13e8c4872b73fb681eb99b261926ac9cd files touched by this commit
Dima Panov (fluffy) search for other commits by this committer
devel/boost-all: bump all library consumers after boost upgrade

PR:	246106
2022.03.2
25 Apr 2022 20:50:10
commit hash: 44e3a436b85547917c7bd0330297f97fe593bc2dcommit hash: 44e3a436b85547917c7bd0330297f97fe593bc2dcommit hash: 44e3a436b85547917c7bd0330297f97fe593bc2dcommit hash: 44e3a436b85547917c7bd0330297f97fe593bc2d files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update 2022.03.1 -> 2022.03.2

Reported by:	portscout
2022.03.1
29 Mar 2022 00:38:48
commit hash: c6c5777f8cdfea323b78a7c6e9db78bfae1972c6commit hash: c6c5777f8cdfea323b78a7c6e9db78bfae1972c6commit hash: c6c5777f8cdfea323b78a7c6e9db78bfae1972c6commit hash: c6c5777f8cdfea323b78a7c6e9db78bfae1972c6 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update 2021.09.5 -> 2022.03.1

Reported by:	portscout
2021.09.5
06 Mar 2022 02:15:33
commit hash: 4d6e78114e4810e6fef52402a92bb329001d7b3acommit hash: 4d6e78114e4810e6fef52402a92bb329001d7b3acommit hash: 4d6e78114e4810e6fef52402a92bb329001d7b3acommit hash: 4d6e78114e4810e6fef52402a92bb329001d7b3a files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update 2021.09.4 -> 2021.09.5

Reported by:	portscout
2021.09.4
22 Jan 2022 09:06:37
commit hash: 2de9d6e869449fe5400868be0a0ce933407a9b12commit hash: 2de9d6e869449fe5400868be0a0ce933407a9b12commit hash: 2de9d6e869449fe5400868be0a0ce933407a9b12commit hash: 2de9d6e869449fe5400868be0a0ce933407a9b12 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Broken on i386

Reported by:	fallout
2021.09.4
15 Jan 2022 22:50:01
commit hash: 7956546fbe612962edff169ef41ded1a33c1f03ecommit hash: 7956546fbe612962edff169ef41ded1a33c1f03ecommit hash: 7956546fbe612962edff169ef41ded1a33c1f03ecommit hash: 7956546fbe612962edff169ef41ded1a33c1f03e files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update 2021.03.5 -> 2021.09.4

PR:		261223
Reported by:	diizzy@
2021.03.5_1
09 Sep 2021 20:00:09
commit hash: 8eb9c3421ede92d3ffb5a993365a635d73cff285commit hash: 8eb9c3421ede92d3ffb5a993365a635d73cff285commit hash: 8eb9c3421ede92d3ffb5a993365a635d73cff285commit hash: 8eb9c3421ede92d3ffb5a993365a635d73cff285 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/coordgenlibs: Update 2.0.3 -> 3.0.0
2021.03.5
26 Aug 2021 05:38:54
commit hash: 2a1c25af1a30f5ca4a5f85bb832f782bf948b145commit hash: 2a1c25af1a30f5ca4a5f85bb832f782bf948b145commit hash: 2a1c25af1a30f5ca4a5f85bb832f782bf948b145commit hash: 2a1c25af1a30f5ca4a5f85bb832f782bf948b145 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update 2021.03.4 -> 2021.03.5
2021.03.4
12 Jul 2021 02:10:30
commit hash: e4e949c92dd55938c2d582b6a398aa7b17ead68dcommit hash: e4e949c92dd55938c2d582b6a398aa7b17ead68dcommit hash: e4e949c92dd55938c2d582b6a398aa7b17ead68dcommit hash: e4e949c92dd55938c2d582b6a398aa7b17ead68d files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update 2021.03.3 -> 2021.03.4

Reported by:	portscout
2021.03.3
11 Jun 2021 09:57:59
commit hash: 89f32efeb5f4a4fb5535594ee0c2a68e25ae5efbcommit hash: 89f32efeb5f4a4fb5535594ee0c2a68e25ae5efbcommit hash: 89f32efeb5f4a4fb5535594ee0c2a68e25ae5efbcommit hash: 89f32efeb5f4a4fb5535594ee0c2a68e25ae5efb files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/rdkit: Update 2020.09.5 -> 2021.03.3

Reported by:	portscout
2020.09.5_1
10 May 2021 20:13:20
commit hash: 1d44af58980136b882d146f21d8776943a14c5ebcommit hash: 1d44af58980136b882d146f21d8776943a14c5ebcommit hash: 1d44af58980136b882d146f21d8776943a14c5ebcommit hash: 1d44af58980136b882d146f21d8776943a14c5eb files touched by this commit
Thierry Thomas (thierry) search for other commits by this committer
math/py-matplotlib: chase minimum Python version in dependent ports

Since the previous update changed USES=python from 3.6+ to 3.7+, all
dependent ports must have USES=python:3.7+ as well, otherwise it breaks
the @py36 flavor.

PR:		255347
Reported by:	sunpoet
2020.09.5_1
07 Apr 2021 08:09:01
commit hash: cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash: cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash: cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash: cf118ccf875508b9a1c570044c93cfcc82bd455c files touched by this commit
Mathieu Arnold (mat) search for other commits by this committer
One more small cleanup, forgotten yesterday.
Reported by:	lwhsu
2020.09.5_1
06 Apr 2021 14:31:07
commit hash: 305f148f482daf30dcf728039d03d019f88344ebcommit hash: 305f148f482daf30dcf728039d03d019f88344ebcommit hash: 305f148f482daf30dcf728039d03d019f88344ebcommit hash: 305f148f482daf30dcf728039d03d019f88344eb files touched by this commit
Mathieu Arnold (mat) search for other commits by this committer
Remove # $FreeBSD$ from Makefiles.
2020.09.5_1
08 Mar 2021 17:29:25
Revision:567856Original commit files touched by this commit
yuri search for other commits by this committer
science/rdkit: Add PGSQL option to build the PostgreSQL cartridge

Also fix build with DOCS=OFF
2020.09.5
02 Mar 2021 23:15:45
Revision:567001Original commit files touched by this commit
yuri search for other commits by this committer
science/rdkit: Update 2020.09.4 -> 2020.09.5

Reported by:	portscout
2020.09.4
23 Jan 2021 06:24:28
Revision:562376Original commit files touched by this commit
yuri search for other commits by this committer
science/rdkit: Update 2020.09.3 -> 2020.09.4

Reported by:	portscout
2020.09.3
14 Jan 2021 03:04:49
Revision:561531Original commit files touched by this commit
pkubaj search for other commits by this committer
science/rdkit: fix packaging on powerpc64

Also switch not-working with Clang -mpopcntb with -mpopcntd (as a side effect it
also raises requirements from POWER5 to POWER7).

MFH:		2021Q1
2020.09.3
05 Jan 2021 20:53:59
Revision:560425Original commit files touched by this commit
rene search for other commits by this committer
Follow up on graphics/py-pillow6 port removal in r559976

The graphics/py-pillow6 port was removed in r559976 as it was for
Python 2.7 only and no longer referenced in the default cases.
However it was still defined in Mk/Uses/python.mk in PY_PILLOW,
leaving a dangling reference.

Remove it from Mk/Uses/python.mk, leaving only the Python 3
version of that port, graphics/py-pillow, defined and bump the
minimal verion of Python to 3.6 for affected ports.
2020.09.3
13 Dec 2020 22:00:58
Revision:558009Original commit files touched by this commit
yuri search for other commits by this committer
science/rdkit: Update 2018.09.3 -> 2020.09.3

Reported by:	portscout
2018.09.3_7
12 Dec 2020 17:04:37
Revision:557839Original commit files touched by this commit
thierry search for other commits by this committer
- Upgrade math/eigen3 to 3.3.8;

- Add some dependencies which might be detected by Find_Package but not
registered;

- Bump PORTREVISION of consumers.

PR:		250833
Submitted by:	/me
Approved by:	tcberner@ (KDE / maintainer) + exp-run
2018.09.3_6
24 Mar 2020 19:54:57
Revision:529063Original commit files touched by this commit
antoine search for other commits by this committer
Convert the tree to use PY_PILLOW

With hat:	portmgr
Originally submitted by:	kai
2018.09.3_6
24 Feb 2020 11:36:16
Revision:526962Original commit files touched by this commit
kai search for other commits by this committer
graphics/py-pillow: Update to 7.0.0

* Repo-Copy the Pillow 6.2.2 release to graphics/py-pillow6 to retain
  backwards compatibility for Python 2 consumers as the Pillow 7.0.0 release
  dropped the support for Python 2.

* Apply conditional statements to use either Pillow 7.x or Pillow 6.x for
  consumers that can be built for Python 2 or newer.

* Exceptions are ports that can be built only for either Python 2 or
  Python 3.  For the first case, consumers are just assigned to the
  repo-copied graphics/py-pillow6.

* Also remove Pillow from BUILD_DEPENDS of math/py-PyWavelets as it is not
  listed in setup.py as a build dependency [1] and relax the version
(Only the first 15 lines of the commit message are shown above View all of this commit message)
2018.09.3_5
11 Dec 2019 17:53:49
Revision:519824Original commit files touched by this commit
jbeich search for other commits by this committer
devel/boost-*: update to 1.72.0

Changes:	http://www.boost.org/users/history/version_1_72_0.html
PR:		241449
Exp-run by:	antoine
Differential Revision:	https://reviews.freebsd.org/D22136
2018.09.3_4
20 Aug 2019 00:08:48
Revision:509389Original commit files touched by this commit
pkubaj search for other commits by this committer
science/rdkit: fix build on GCC architectures

This port needs new GCC to build.

It adds -mpopcnt to *FLAGS, which breaks build on non-x86. Since it optimizes
for the host CPU, don't enable it.

Some libraries are not installed on big-endian systems.

PR:             239299
Approved by:    yuri (maintainer), mat (mentor)
Differential Revision:  https://reviews.freebsd.org/D20997
2018.09.3_4
19 Aug 2019 15:35:28
Revision:509290Original commit files touched by this commit
jbeich search for other commits by this committer
devel/boost-*: update to 1.71.0

Changes:	http://www.boost.org/users/history/version_1_71_0.html
PR:		238827
Exp-run by:	antoine
Differential Revision:	https://reviews.freebsd.org/D20774
2018.09.3_3
26 Jul 2019 20:46:57
Revision:507372Original commit files touched by this commit
gerald search for other commits by this committer
Bump PORTREVISION for ports depending on the canonical version of GCC
as defined in Mk/bsd.default-versions.mk which has moved from GCC 8.3
to GCC 9.1 under most circumstances now after revision 507371.

This includes ports
 - with USE_GCC=yes or USE_GCC=any,
 - with USES=fortran,
 - using Mk/bsd.octave.mk which in turn features USES=fortran, and
 - with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
   c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, everything INDEX-11 shows with a dependency on lang/gcc9 now.

PR:		238330
2018.09.3_2
12 Apr 2019 06:36:31
Revision:498698Original commit files touched by this commit
jbeich search for other commits by this committer
devel/boost-*: update to 1.70.0

Changes:	http://www.boost.org/users/history/version_1_70_0.html
PR:		235956
Exp-run by:	antoine
Differential Revision:	https://reviews.freebsd.org/D19303
2018.09.3_1
10 Apr 2019 06:18:32
Revision:498530Original commit files touched by this commit
antoine search for other commits by this committer
Bump a few PORTREVISIONs after r498529

With hat:	portmgr
2018.09.3
31 Mar 2019 02:31:56
Revision:497375Original commit files touched by this commit
yuri search for other commits by this committer
science/rdkit: Update 2018.09.2 -> 2018.09.3

Reported by:	portscout
2018.09.2
23 Feb 2019 07:33:55
Revision:493649Original commit files touched by this commit
yuri search for other commits by this committer
science/rdkit: Update 2018_09_1 -> 2018_09_2

Reported by:	portscout
2018.09.1_3
26 Dec 2018 09:06:35
Revision:488363Original commit files touched by this commit
tcberner search for other commits by this committer
Update math/eigen3 to 3.3.7

- http://eigen.tuxfamily.org/index.php?title=ChangeLog#Eigen_3.3.6
- http://eigen.tuxfamily.org/index.php?title=ChangeLog#Eigen_3.3.7
2018.09.1_2
25 Dec 2018 20:25:40
Revision:488341Original commit files touched by this commit
tcberner search for other commits by this committer
Change cmake default behaviour to outsource.

Ports that build out of source now simply can use "USES=cmake"
instead of "USES=cmake:outsource". Ports that fail to build
out of source now need to specify "USES=cmake:insource".

I tried to only set insource where explictely needed.

PR:		232038
Exp-run by:	antoine
2018.09.1_2
12 Dec 2018 01:35:36
Revision:487272Original commit files touched by this commit
gerald search for other commits by this committer
Bump PORTREVISION for ports depending on the canonical version of GCC
defined via Mk/bsd.default-versions.mk which has moved from GCC 7.4 t
GCC 8.2 under most circumstances.

This includes ports
 - with USE_GCC=yes or USE_GCC=any,
 - with USES=fortran,
 - using Mk/bsd.octave.mk which in turn features USES=fortran, and
 - with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
   c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, as a double check, everything INDEX-11 showed depending on lang/gcc7.

PR:		231590
2018.09.1_1
12 Dec 2018 00:15:50
Revision:487266Original commit files touched by this commit
jbeich search for other commits by this committer
devel/boost-*: update to 1.69.0

Changes:	http://www.boost.org/users/history/version_1_69_0.html
PR:		232525
Exp-run by:	antoine
Differential Revision:	https://reviews.freebsd.org/D17645
2018.09.1
25 Oct 2018 07:00:51
Revision:482955Original commit files touched by this commit
yuri search for other commits by this committer
science/rdkit: Update 2018_03_4 -> 2018_09_1

Approved by:	portscout
2018.03.4
18 Aug 2018 06:59:22
Revision:477479Original commit files touched by this commit
yuri search for other commits by this committer
science/rdkit: Update 2018_03_3 -> 2018_03_4

Reported by:	portscout
2018.03.3_1
09 Aug 2018 06:58:31
Revision:476723Original commit files touched by this commit
jbeich search for other commits by this committer
devel/boost-*: update to 1.68.0

- Switch to C++14 for libboost_system to support C++14 consumers

Changes:	http://www.boost.org/users/history/version_1_68_0.html
PR:		229569
Exp-run by:	antoine
Differential Revision:	https://reviews.freebsd.org/D16165
2018.03.3
20 Jul 2018 06:28:32
Revision:474991Original commit files touched by this commit
yuri search for other commits by this committer
science/rdkit: Update 2018_03_2 -> 2018_03_3

Changelog:
https://github.com/rdkit/rdkit/releases/tag/Release_2018_03_3
2018.03.2
17 Jun 2018 19:15:55
Revision:472629Original commit files touched by this commit
yuri search for other commits by this committer
science/rdkit: Update 2018_03_1 -> 2018_03_2

Reported by:	portscout
2018.03.1
14 May 2018 06:42:03
Revision:469854Original commit files touched by this commit
yuri search for other commits by this committer
science/rdkit: Update 2017_09_3 -> 2018_03_1

Port changes:
* Add GH_TUPLE for 2 new bundled dependencies
* Add BUILD_DEPENDS and post-extract script for the new rapidjson dependency

Reported by:	portscout
2017.09.3_2
18 Apr 2018 13:57:43
Revision:467711Original commit files touched by this commit
jbeich search for other commits by this committer
devel/boost-*: update to 1.67.0

Changes:	http://www.boost.org/users/history/version_1_67_0.html
PR:		227427
Exp-run by:	antoine
Differential Revision:	https://reviews.freebsd.org/D15030
2017.09.3_1
29 Mar 2018 06:35:58
Revision:465867Original commit files touched by this commit
yuri search for other commits by this committer
science/rdkit: Add python binding
2017.09.3
22 Mar 2018 08:23:57
Revision:465265Original commit files touched by this commit
yuri search for other commits by this committer
New port: science/rdkit: Collection of cheminformatics and machine-learning
software

Number of commits found: 65