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Port details on branch 2022Q3
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 2023.09.3Version 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: 2024-03-17 08:21:51
Commit Hash: 6665aea
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)
Collapse this list.
  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
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  947. lib/python3.9/site-packages/rdkit/sping/__init__.py
  948. lib/python3.9/site-packages/rdkit/sping/colors.py
  949. lib/python3.9/site-packages/rdkit/sping/examples/formatted-strings.py
  950. lib/python3.9/site-packages/rdkit/sping/examples/tkCanvas-with-scrollbars.py
  951. lib/python3.9/site-packages/rdkit/sping/examples/tkCanvasPIL-with-scrollbars.py
  952. lib/python3.9/site-packages/rdkit/sping/pagesizes.py
  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
  980. share/RDKit/Contrib/CalcLigRMSD/data/1d4i_BEG.pdb
  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
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  1110. share/RDKit/Contrib/mmpa/data/sample_fragmented.txt
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  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
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  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
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  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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Packages (timestamps in pop-ups are UTC):
rdkit
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest2023.09.62023.09.6-2023.09.6----
FreeBSD:13:quarterly2023.09.32023.09.3----2023.09.3-
FreeBSD:14:latest2023.09.62023.09.6-2023.09.6----
FreeBSD:14:quarterly--------
FreeBSD:15:latest--n/a-n/a---
FreeBSD:15:quarterly--n/a-n/a---
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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There are no commits on branch 2022Q3 for this port