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Port details
rdkit Collection of cheminformatics and machine-learning software
2018.09.3_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 2018.09.3Version 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: 2020-03-24 19:54:57
SVN Revision: 529063
License: BSD3CLAUSE
Description:
SVNWeb : Homepage
pkg-plist: as obtained via: make generate-plist
Expand this list (1054 items)
  1. @ldconfig
  2. /usr/local/share/licenses/rdkit-2018.09.3_6/catalog.mk
  3. /usr/local/share/licenses/rdkit-2018.09.3_6/LICENSE
  4. /usr/local/share/licenses/rdkit-2018.09.3_6/BSD3CLAUSE
  5. include/rdkit/Catalogs/Catalog.h
  6. include/rdkit/Catalogs/CatalogEntry.h
  7. include/rdkit/Catalogs/CatalogParams.h
  8. include/rdkit/ChemicalFeatures/ChemicalFeature.h
  9. include/rdkit/ChemicalFeatures/FreeChemicalFeature.h
  10. include/rdkit/DataManip/MetricMatrixCalc/MetricFuncs.h
  11. include/rdkit/DataManip/MetricMatrixCalc/MetricMatrixCalc.h
  12. include/rdkit/DataStructs/BitOps.h
  13. include/rdkit/DataStructs/BitVect.h
  14. include/rdkit/DataStructs/BitVectUtils.h
  15. include/rdkit/DataStructs/BitVects.h
  16. include/rdkit/DataStructs/DatastructsException.h
  17. include/rdkit/DataStructs/DiscreteDistMat.h
  18. include/rdkit/DataStructs/DiscreteValueVect.h
  19. include/rdkit/DataStructs/ExplicitBitVect.h
  20. include/rdkit/DataStructs/FPBReader.h
  21. include/rdkit/DataStructs/MultiFPBReader.h
  22. include/rdkit/DataStructs/SparseBitVect.h
  23. include/rdkit/DataStructs/SparseIntVect.h
  24. include/rdkit/DataStructs/base64.h
  25. include/rdkit/DistGeom/BoundsMatrix.h
  26. include/rdkit/DistGeom/ChiralSet.h
  27. include/rdkit/DistGeom/ChiralViolationContrib.h
  28. include/rdkit/DistGeom/DistGeomUtils.h
  29. include/rdkit/DistGeom/DistViolationContrib.h
  30. include/rdkit/DistGeom/FourthDimContrib.h
  31. include/rdkit/DistGeom/TriangleSmooth.h
  32. include/rdkit/Features/Feature.h
  33. include/rdkit/ForceField/Contrib.h
  34. include/rdkit/ForceField/ForceField.h
  35. include/rdkit/ForceField/MMFF/AngleBend.h
  36. include/rdkit/ForceField/MMFF/AngleConstraint.h
  37. include/rdkit/ForceField/MMFF/BondStretch.h
  38. include/rdkit/ForceField/MMFF/Contribs.h
  39. include/rdkit/ForceField/MMFF/DistanceConstraint.h
  40. include/rdkit/ForceField/MMFF/Nonbonded.h
  41. include/rdkit/ForceField/MMFF/OopBend.h
  42. include/rdkit/ForceField/MMFF/Params.h
  43. include/rdkit/ForceField/MMFF/PositionConstraint.h
  44. include/rdkit/ForceField/MMFF/StretchBend.h
  45. include/rdkit/ForceField/MMFF/TorsionAngle.h
  46. include/rdkit/ForceField/MMFF/TorsionConstraint.h
  47. include/rdkit/ForceField/UFF/AngleBend.h
  48. include/rdkit/ForceField/UFF/AngleConstraint.h
  49. include/rdkit/ForceField/UFF/BondStretch.h
  50. include/rdkit/ForceField/UFF/Contribs.h
  51. include/rdkit/ForceField/UFF/DistanceConstraint.h
  52. include/rdkit/ForceField/UFF/Inversion.h
  53. include/rdkit/ForceField/UFF/Nonbonded.h
  54. include/rdkit/ForceField/UFF/Params.h
  55. include/rdkit/ForceField/UFF/PositionConstraint.h
  56. include/rdkit/ForceField/UFF/TorsionAngle.h
  57. include/rdkit/ForceField/UFF/TorsionConstraint.h
  58. include/rdkit/Geometry/Grid3D.h
  59. include/rdkit/Geometry/GridUtils.h
  60. include/rdkit/Geometry/Transform.h
  61. include/rdkit/Geometry/Transform2D.h
  62. include/rdkit/Geometry/Transform3D.h
  63. include/rdkit/Geometry/UniformGrid3D.h
  64. include/rdkit/Geometry/Utils.h
  65. include/rdkit/Geometry/point.h
  66. include/rdkit/GraphMol/Atom.h
  67. include/rdkit/GraphMol/AtomIterators.h
  68. include/rdkit/GraphMol/Bond.h
  69. include/rdkit/GraphMol/BondIterators.h
  70. include/rdkit/GraphMol/Canon.h
  71. include/rdkit/GraphMol/ChemReactions/CartesianProduct.h
  72. include/rdkit/GraphMol/ChemReactions/Enumerate.h
  73. include/rdkit/GraphMol/ChemReactions/EnumerateBase.h
  74. include/rdkit/GraphMol/ChemReactions/EnumerationPickler.h
  75. include/rdkit/GraphMol/ChemReactions/EnumerationStrategyBase.h
  76. include/rdkit/GraphMol/ChemReactions/PreprocessRxn.h
  77. include/rdkit/GraphMol/ChemReactions/RandomSample.h
  78. include/rdkit/GraphMol/ChemReactions/RandomSampleAllBBs.h
  79. include/rdkit/GraphMol/ChemReactions/Reaction.h
  80. include/rdkit/GraphMol/ChemReactions/ReactionFingerprints.h
  81. include/rdkit/GraphMol/ChemReactions/ReactionParser.h
  82. include/rdkit/GraphMol/ChemReactions/ReactionPickler.h
  83. include/rdkit/GraphMol/ChemReactions/ReactionRunner.h
  84. include/rdkit/GraphMol/ChemReactions/ReactionUtils.h
  85. include/rdkit/GraphMol/ChemReactions/SanitizeRxn.h
  86. include/rdkit/GraphMol/ChemTransforms/ChemTransforms.h
  87. include/rdkit/GraphMol/ChemTransforms/MolFragmenter.h
  88. include/rdkit/GraphMol/Chirality.h
  89. include/rdkit/GraphMol/Conformer.h
  90. include/rdkit/GraphMol/CoordGen.h
  91. include/rdkit/GraphMol/Depictor/DepictUtils.h
  92. include/rdkit/GraphMol/Depictor/EmbeddedFrag.h
  93. include/rdkit/GraphMol/Depictor/RDDepictor.h
  94. include/rdkit/GraphMol/Descriptors/AUTOCORR2D.h
  95. include/rdkit/GraphMol/Descriptors/AUTOCORR3D.h
  96. include/rdkit/GraphMol/Descriptors/ConnectivityDescriptors.h
  97. include/rdkit/GraphMol/Descriptors/Crippen.h
  98. include/rdkit/GraphMol/Descriptors/Data3Ddescriptors.h
  99. include/rdkit/GraphMol/Descriptors/EEM.h
  100. include/rdkit/GraphMol/Descriptors/GETAWAY.h
  101. include/rdkit/GraphMol/Descriptors/Lipinski.h
  102. include/rdkit/GraphMol/Descriptors/MORSE.h
  103. include/rdkit/GraphMol/Descriptors/MQN.h
  104. include/rdkit/GraphMol/Descriptors/MolData3Ddescriptors.h
  105. include/rdkit/GraphMol/Descriptors/MolDescriptors.h
  106. include/rdkit/GraphMol/Descriptors/MolDescriptors3D.h
  107. include/rdkit/GraphMol/Descriptors/MolSurf.h
  108. include/rdkit/GraphMol/Descriptors/PBF.h
  109. include/rdkit/GraphMol/Descriptors/PMI.h
  110. include/rdkit/GraphMol/Descriptors/Property.h
  111. include/rdkit/GraphMol/Descriptors/RDF.h
  112. include/rdkit/GraphMol/Descriptors/RegisterDescriptor.h
  113. include/rdkit/GraphMol/Descriptors/USRDescriptor.h
  114. include/rdkit/GraphMol/Descriptors/WHIM.h
  115. include/rdkit/GraphMol/DistGeomHelpers/BoundsMatrixBuilder.h
  116. include/rdkit/GraphMol/DistGeomHelpers/Embedder.h
  117. include/rdkit/GraphMol/FMCS/FMCS.h
  118. include/rdkit/GraphMol/FMCS/Graph.h
  119. include/rdkit/GraphMol/FMCS/MatchTable.h
  120. include/rdkit/GraphMol/FMCS/MaximumCommonSubgraph.h
  121. include/rdkit/GraphMol/FMCS/RingMatchTableSet.h
  122. include/rdkit/GraphMol/FMCS/Seed.h
  123. include/rdkit/GraphMol/FMCS/SeedSet.h
  124. include/rdkit/GraphMol/FMCS/SubstructMatchCustom.h
  125. include/rdkit/GraphMol/FMCS/SubstructureCache.h
  126. include/rdkit/GraphMol/FileParsers/FileParserUtils.h
  127. include/rdkit/GraphMol/FileParsers/FileParsers.h
  128. include/rdkit/GraphMol/FileParsers/MolFileStereochem.h
  129. include/rdkit/GraphMol/FileParsers/MolSupplier.h
  130. include/rdkit/GraphMol/FileParsers/MolWriters.h
  131. include/rdkit/GraphMol/FileParsers/SequenceParsers.h
  132. include/rdkit/GraphMol/FileParsers/SequenceWriters.h
  133. include/rdkit/GraphMol/FilterCatalog/FilterCatalog.h
  134. include/rdkit/GraphMol/FilterCatalog/FilterCatalogEntry.h
  135. include/rdkit/GraphMol/FilterCatalog/FilterMatcherBase.h
  136. include/rdkit/GraphMol/FilterCatalog/FilterMatchers.h
  137. include/rdkit/GraphMol/FilterCatalog/FunctionalGroupHierarchy.h
  138. include/rdkit/GraphMol/Fingerprints/AtomPairGenerator.h
  139. include/rdkit/GraphMol/Fingerprints/AtomPairs.h
  140. include/rdkit/GraphMol/Fingerprints/FingerprintGenerator.h
  141. include/rdkit/GraphMol/Fingerprints/FingerprintUtil.h
  142. include/rdkit/GraphMol/Fingerprints/Fingerprints.h
  143. include/rdkit/GraphMol/Fingerprints/MACCS.h
  144. include/rdkit/GraphMol/Fingerprints/MorganFingerprints.h
  145. include/rdkit/GraphMol/Fingerprints/MorganGenerator.h
  146. include/rdkit/GraphMol/Fingerprints/RDKitFPGenerator.h
  147. include/rdkit/GraphMol/Fingerprints/TopologicalTorsionGenerator.h
  148. include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionAngleM6.h
  149. include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h
  150. include/rdkit/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.h
  151. include/rdkit/GraphMol/ForceFieldHelpers/MMFF/Builder.h
  152. include/rdkit/GraphMol/ForceFieldHelpers/MMFF/MMFF.h
  153. include/rdkit/GraphMol/ForceFieldHelpers/UFF/AtomTyper.h
  154. include/rdkit/GraphMol/ForceFieldHelpers/UFF/Builder.h
  155. include/rdkit/GraphMol/ForceFieldHelpers/UFF/UFF.h
  156. include/rdkit/GraphMol/FragCatalog/FragCatGenerator.h
  157. include/rdkit/GraphMol/FragCatalog/FragCatParams.h
  158. include/rdkit/GraphMol/FragCatalog/FragCatalogEntry.h
  159. include/rdkit/GraphMol/FragCatalog/FragCatalogUtils.h
  160. include/rdkit/GraphMol/FragCatalog/FragFPGenerator.h
  161. include/rdkit/GraphMol/GraphMol.h
  162. include/rdkit/GraphMol/MMPA/MMPA.h
  163. include/rdkit/GraphMol/MolAlign/AlignMolecules.h
  164. include/rdkit/GraphMol/MolAlign/O3AAlignMolecules.h
  165. include/rdkit/GraphMol/MolBundle.h
  166. include/rdkit/GraphMol/MolCatalog/MolCatalog.h
  167. include/rdkit/GraphMol/MolCatalog/MolCatalogEntry.h
  168. include/rdkit/GraphMol/MolCatalog/MolCatalogParams.h
  169. include/rdkit/GraphMol/MolChemicalFeatures/FeatureParser.h
  170. include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeature.h
  171. include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeatureDef.h
  172. include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeatureFactory.h
  173. include/rdkit/GraphMol/MolDraw2D/MolDraw2D.h
  174. include/rdkit/GraphMol/MolDraw2D/MolDraw2DDetails.h
  175. include/rdkit/GraphMol/MolDraw2D/MolDraw2DSVG.h
  176. include/rdkit/GraphMol/MolDraw2D/MolDraw2DUtils.h
  177. include/rdkit/GraphMol/MolDraw2D/MolDraw2Dwx.h
  178. include/rdkit/GraphMol/MolHash/MolHash.h
  179. include/rdkit/GraphMol/MolInterchange/MolInterchange.h
  180. include/rdkit/GraphMol/MolInterchange/details.h
  181. include/rdkit/GraphMol/MolOps.h
  182. include/rdkit/GraphMol/MolPickler.h
  183. include/rdkit/GraphMol/MolStandardize/AcidBaseCatalogEntry.h
  184. include/rdkit/GraphMol/MolStandardize/AcidBaseCatalogParams.h
  185. include/rdkit/GraphMol/MolStandardize/AcidBaseCatalogUtils.h
  186. include/rdkit/GraphMol/MolStandardize/Charge.h
  187. include/rdkit/GraphMol/MolStandardize/Fragment.h
  188. include/rdkit/GraphMol/MolStandardize/FragmentCatalogEntry.h
  189. include/rdkit/GraphMol/MolStandardize/FragmentCatalogParams.h
  190. include/rdkit/GraphMol/MolStandardize/FragmentCatalogUtils.h
  191. include/rdkit/GraphMol/MolStandardize/Metal.h
  192. include/rdkit/GraphMol/MolStandardize/MolStandardize.h
  193. include/rdkit/GraphMol/MolStandardize/Normalize.h
  194. include/rdkit/GraphMol/MolStandardize/Tautomer.h
  195. include/rdkit/GraphMol/MolStandardize/TautomerCatalogEntry.h
  196. include/rdkit/GraphMol/MolStandardize/TautomerCatalogParams.h
  197. include/rdkit/GraphMol/MolStandardize/TautomerCatalogUtils.h
  198. include/rdkit/GraphMol/MolStandardize/TransformCatalogEntry.h
  199. include/rdkit/GraphMol/MolStandardize/TransformCatalogParams.h
  200. include/rdkit/GraphMol/MolStandardize/TransformCatalogUtils.h
  201. include/rdkit/GraphMol/MolStandardize/Validate.h
  202. include/rdkit/GraphMol/MolTransforms/MolTransforms.h
  203. include/rdkit/GraphMol/MonomerInfo.h
  204. include/rdkit/GraphMol/PartialCharges/GasteigerCharges.h
  205. include/rdkit/GraphMol/PartialCharges/GasteigerParams.h
  206. include/rdkit/GraphMol/PeriodicTable.h
  207. include/rdkit/GraphMol/QueryAtom.h
  208. include/rdkit/GraphMol/QueryBond.h
  209. include/rdkit/GraphMol/QueryOps.h
  210. include/rdkit/GraphMol/RDKitBase.h
  211. include/rdkit/GraphMol/RDKitQueries.h
  212. include/rdkit/GraphMol/RGroupDecomposition/RGroupDecomp.h
  213. include/rdkit/GraphMol/ROMol.h
  214. include/rdkit/GraphMol/RWMol.h
  215. include/rdkit/GraphMol/ReducedGraphs/ReducedGraphs.h
  216. include/rdkit/GraphMol/Resonance.h
  217. include/rdkit/GraphMol/RingInfo.h
  218. include/rdkit/GraphMol/Rings.h
  219. include/rdkit/GraphMol/SLNParse/SLNAttribs.h
  220. include/rdkit/GraphMol/SLNParse/SLNParse.h
  221. include/rdkit/GraphMol/SLNParse/SLNParseOps.h
  222. include/rdkit/GraphMol/SanitException.h
  223. include/rdkit/GraphMol/ShapeHelpers/ShapeEncoder.h
  224. include/rdkit/GraphMol/ShapeHelpers/ShapeUtils.h
  225. include/rdkit/GraphMol/SmilesParse/SmartsWrite.h
  226. include/rdkit/GraphMol/SmilesParse/SmilesParse.h
  227. include/rdkit/GraphMol/SmilesParse/SmilesParseOps.h
  228. include/rdkit/GraphMol/SmilesParse/SmilesWrite.h
  229. include/rdkit/GraphMol/SmilesParse/primes.h
  230. include/rdkit/GraphMol/StereoGroup.h
  231. include/rdkit/GraphMol/StructChecker/Pattern.h
  232. include/rdkit/GraphMol/StructChecker/ReCharge.h
  233. include/rdkit/GraphMol/StructChecker/Stereo.h
  234. include/rdkit/GraphMol/StructChecker/StripSmallFragments.h
  235. include/rdkit/GraphMol/StructChecker/StructChecker.h
  236. include/rdkit/GraphMol/StructChecker/Tautomer.h
  237. include/rdkit/GraphMol/StructChecker/Utilites.h
  238. include/rdkit/GraphMol/Subgraphs/SubgraphUtils.h
  239. include/rdkit/GraphMol/Subgraphs/Subgraphs.h
  240. include/rdkit/GraphMol/Substruct/SubstructMatch.h
  241. include/rdkit/GraphMol/Substruct/SubstructUtils.h
  242. include/rdkit/GraphMol/SubstructLibrary/SubstructLibrary.h
  243. include/rdkit/GraphMol/Trajectory/Snapshot.h
  244. include/rdkit/GraphMol/Trajectory/Trajectory.h
  245. include/rdkit/GraphMol/atomic_data.h
  246. include/rdkit/GraphMol/details.h
  247. include/rdkit/GraphMol/new_canon.h
  248. include/rdkit/Numerics/Alignment/AlignPoints.h
  249. include/rdkit/Numerics/EigenSolvers/PowerEigenSolver.h
  250. include/rdkit/Numerics/Matrix.h
  251. include/rdkit/Numerics/Optimizer/BFGSOpt.h
  252. include/rdkit/Numerics/SquareMatrix.h
  253. include/rdkit/Numerics/SymmMatrix.h
  254. include/rdkit/Numerics/Vector.h
  255. include/rdkit/Query/AndQuery.h
  256. include/rdkit/Query/EqualityQuery.h
  257. include/rdkit/Query/GreaterEqualQuery.h
  258. include/rdkit/Query/GreaterQuery.h
  259. include/rdkit/Query/LessEqualQuery.h
  260. include/rdkit/Query/LessQuery.h
  261. include/rdkit/Query/OrQuery.h
  262. include/rdkit/Query/Query.h
  263. include/rdkit/Query/QueryObjects.h
  264. include/rdkit/Query/RangeQuery.h
  265. include/rdkit/Query/SetQuery.h
  266. include/rdkit/Query/XOrQuery.h
  267. include/rdkit/RDBoost/PySequenceHolder.h
  268. include/rdkit/RDBoost/Wrap.h
  269. include/rdkit/RDBoost/boost_numpy.h
  270. include/rdkit/RDBoost/list_indexing_suite.hpp
  271. include/rdkit/RDBoost/python.h
  272. include/rdkit/RDBoost/python_streambuf.h
  273. include/rdkit/RDGeneral/BadFileException.h
  274. include/rdkit/RDGeneral/BoostEndInclude.h
  275. include/rdkit/RDGeneral/BoostStartInclude.h
  276. include/rdkit/RDGeneral/Dict.h
  277. include/rdkit/RDGeneral/Exceptions.h
  278. include/rdkit/RDGeneral/FileParseException.h
  279. include/rdkit/RDGeneral/Invariant.h
  280. include/rdkit/RDGeneral/LocaleSwitcher.h
  281. include/rdkit/RDGeneral/RDAny.h
  282. include/rdkit/RDGeneral/RDConfig.h
  283. include/rdkit/RDGeneral/RDLog.h
  284. include/rdkit/RDGeneral/RDProps.h
  285. include/rdkit/RDGeneral/RDThreads.h
  286. include/rdkit/RDGeneral/RDValue-doublemagic.h
  287. include/rdkit/RDGeneral/RDValue-taggedunion.h
  288. include/rdkit/RDGeneral/RDValue.h
  289. include/rdkit/RDGeneral/Ranking.h
  290. include/rdkit/RDGeneral/StreamOps.h
  291. include/rdkit/RDGeneral/export.h
  292. include/rdkit/RDGeneral/hanoiSort.h
  293. include/rdkit/RDGeneral/hash/hash/detail/float_functions.hpp
  294. include/rdkit/RDGeneral/hash/hash/detail/hash_float.hpp
  295. include/rdkit/RDGeneral/hash/hash/extensions.hpp
  296. include/rdkit/RDGeneral/hash/hash/hash.hpp
  297. include/rdkit/RDGeneral/hash/hash/hash_fwd.hpp
  298. include/rdkit/RDGeneral/test.h
  299. include/rdkit/RDGeneral/types.h
  300. include/rdkit/RDGeneral/utils.h
  301. include/rdkit/RDGeneral/versions.h
  302. include/rdkit/SimDivPickers/DistPicker.h
  303. include/rdkit/SimDivPickers/HierarchicalClusterPicker.h
  304. include/rdkit/SimDivPickers/MaxMinPicker.h
  305. lib/cmake/rdkit/rdkit-config-version.cmake
  306. lib/cmake/rdkit/rdkit-config.cmake
  307. lib/cmake/rdkit/rdkit-targets-release.cmake
  308. lib/cmake/rdkit/rdkit-targets.cmake
  309. lib/libRDKitAlignment.so
  310. lib/libRDKitAlignment.so.1
  311. lib/libRDKitAlignment.so.1.2018.09.3
  312. lib/libRDKitCatalogs.so
  313. lib/libRDKitCatalogs.so.1
  314. lib/libRDKitCatalogs.so.1.2018.09.3
  315. lib/libRDKitChemReactions.so
  316. lib/libRDKitChemReactions.so.1
  317. lib/libRDKitChemReactions.so.1.2018.09.3
  318. lib/libRDKitChemTransforms.so
  319. lib/libRDKitChemTransforms.so.1
  320. lib/libRDKitChemTransforms.so.1.2018.09.3
  321. lib/libRDKitChemicalFeatures.so
  322. lib/libRDKitChemicalFeatures.so.1
  323. lib/libRDKitChemicalFeatures.so.1.2018.09.3
  324. lib/libRDKitDataStructs.so
  325. lib/libRDKitDataStructs.so.1
  326. lib/libRDKitDataStructs.so.1.2018.09.3
  327. lib/libRDKitDepictor.so
  328. lib/libRDKitDepictor.so.1
  329. lib/libRDKitDepictor.so.1.2018.09.3
  330. lib/libRDKitDescriptors.so
  331. lib/libRDKitDescriptors.so.1
  332. lib/libRDKitDescriptors.so.1.2018.09.3
  333. lib/libRDKitDistGeomHelpers.so
  334. lib/libRDKitDistGeomHelpers.so.1
  335. lib/libRDKitDistGeomHelpers.so.1.2018.09.3
  336. lib/libRDKitDistGeometry.so
  337. lib/libRDKitDistGeometry.so.1
  338. lib/libRDKitDistGeometry.so.1.2018.09.3
  339. lib/libRDKitEigenSolvers.so
  340. lib/libRDKitEigenSolvers.so.1
  341. lib/libRDKitEigenSolvers.so.1.2018.09.3
  342. lib/libRDKitFMCS.so
  343. lib/libRDKitFMCS.so.1
  344. lib/libRDKitFMCS.so.1.2018.09.3
  345. lib/libRDKitFileParsers.so
  346. lib/libRDKitFileParsers.so.1
  347. lib/libRDKitFileParsers.so.1.2018.09.3
  348. lib/libRDKitFilterCatalog.so
  349. lib/libRDKitFilterCatalog.so.1
  350. lib/libRDKitFilterCatalog.so.1.2018.09.3
  351. lib/libRDKitFingerprints.so
  352. lib/libRDKitFingerprints.so.1
  353. lib/libRDKitFingerprints.so.1.2018.09.3
  354. lib/libRDKitForceField.so
  355. lib/libRDKitForceField.so.1
  356. lib/libRDKitForceField.so.1.2018.09.3
  357. lib/libRDKitForceFieldHelpers.so
  358. lib/libRDKitForceFieldHelpers.so.1
  359. lib/libRDKitForceFieldHelpers.so.1.2018.09.3
  360. lib/libRDKitFragCatalog.so
  361. lib/libRDKitFragCatalog.so.1
  362. lib/libRDKitFragCatalog.so.1.2018.09.3
  363. lib/libRDKitGraphMol.so
  364. lib/libRDKitGraphMol.so.1
  365. lib/libRDKitGraphMol.so.1.2018.09.3
  366. lib/libRDKitInfoTheory.so
  367. lib/libRDKitInfoTheory.so.1
  368. lib/libRDKitInfoTheory.so.1.2018.09.3
  369. lib/libRDKitMMPA.so
  370. lib/libRDKitMMPA.so.1
  371. lib/libRDKitMMPA.so.1.2018.09.3
  372. lib/libRDKitMolAlign.so
  373. lib/libRDKitMolAlign.so.1
  374. lib/libRDKitMolAlign.so.1.2018.09.3
  375. lib/libRDKitMolCatalog.so
  376. lib/libRDKitMolCatalog.so.1
  377. lib/libRDKitMolCatalog.so.1.2018.09.3
  378. lib/libRDKitMolChemicalFeatures.so
  379. lib/libRDKitMolChemicalFeatures.so.1
  380. lib/libRDKitMolChemicalFeatures.so.1.2018.09.3
  381. lib/libRDKitMolDraw2D.so
  382. lib/libRDKitMolDraw2D.so.1
  383. lib/libRDKitMolDraw2D.so.1.2018.09.3
  384. lib/libRDKitMolHash.so
  385. lib/libRDKitMolHash.so.1
  386. lib/libRDKitMolHash.so.1.2018.09.3
  387. lib/libRDKitMolInterchange.so
  388. lib/libRDKitMolInterchange.so.1
  389. lib/libRDKitMolInterchange.so.1.2018.09.3
  390. lib/libRDKitMolStandardize.so
  391. lib/libRDKitMolStandardize.so.1
  392. lib/libRDKitMolStandardize.so.1.2018.09.3
  393. lib/libRDKitMolTransforms.so
  394. lib/libRDKitMolTransforms.so.1
  395. lib/libRDKitMolTransforms.so.1.2018.09.3
  396. lib/libRDKitOptimizer.so
  397. lib/libRDKitOptimizer.so.1
  398. lib/libRDKitOptimizer.so.1.2018.09.3
  399. lib/libRDKitPartialCharges.so
  400. lib/libRDKitPartialCharges.so.1
  401. lib/libRDKitPartialCharges.so.1.2018.09.3
  402. lib/libRDKitRDBoost.so
  403. lib/libRDKitRDBoost.so.1
  404. lib/libRDKitRDBoost.so.1.2018.09.3
  405. lib/libRDKitRDGeneral.so
  406. lib/libRDKitRDGeneral.so.1
  407. lib/libRDKitRDGeneral.so.1.2018.09.3
  408. lib/libRDKitRDGeometryLib.so
  409. lib/libRDKitRDGeometryLib.so.1
  410. lib/libRDKitRDGeometryLib.so.1.2018.09.3
  411. lib/libRDKitRGroupDecomposition.so
  412. lib/libRDKitRGroupDecomposition.so.1
  413. lib/libRDKitRGroupDecomposition.so.1.2018.09.3
  414. lib/libRDKitReducedGraphs.so
  415. lib/libRDKitReducedGraphs.so.1
  416. lib/libRDKitReducedGraphs.so.1.2018.09.3
  417. lib/libRDKitSLNParse.so
  418. lib/libRDKitSLNParse.so.1
  419. lib/libRDKitSLNParse.so.1.2018.09.3
  420. lib/libRDKitShapeHelpers.so
  421. lib/libRDKitShapeHelpers.so.1
  422. lib/libRDKitShapeHelpers.so.1.2018.09.3
  423. lib/libRDKitSimDivPickers.so
  424. lib/libRDKitSimDivPickers.so.1
  425. lib/libRDKitSimDivPickers.so.1.2018.09.3
  426. lib/libRDKitSmilesParse.so
  427. lib/libRDKitSmilesParse.so.1
  428. lib/libRDKitSmilesParse.so.1.2018.09.3
  429. lib/libRDKitStructChecker.so
  430. lib/libRDKitStructChecker.so.1
  431. lib/libRDKitStructChecker.so.1.2018.09.3
  432. lib/libRDKitSubgraphs.so
  433. lib/libRDKitSubgraphs.so.1
  434. lib/libRDKitSubgraphs.so.1.2018.09.3
  435. lib/libRDKitSubstructLibrary.so
  436. lib/libRDKitSubstructLibrary.so.1
  437. lib/libRDKitSubstructLibrary.so.1.2018.09.3
  438. lib/libRDKitSubstructMatch.so
  439. lib/libRDKitSubstructMatch.so.1
  440. lib/libRDKitSubstructMatch.so.1.2018.09.3
  441. lib/libRDKitTrajectory.so
  442. lib/libRDKitTrajectory.so.1
  443. lib/libRDKitTrajectory.so.1.2018.09.3
  444. lib/libRDKitcoordgenlib.so
  445. lib/libRDKitcoordgenlib.so.1
  446. lib/libRDKitcoordgenlib.so.1.2018.09.3
  447. lib/libRDKithc.so
  448. lib/libRDKithc.so.1
  449. lib/libRDKithc.so.1.2018.09.3
  450. lib/libRDKitmaeparser.so
  451. lib/libRDKitmaeparser.so.1
  452. lib/libRDKitmaeparser.so.1.2018.09.3
  453. lib/python3.7/site-packages/rdkit/Avalon/__init__.py
  454. lib/python3.7/site-packages/rdkit/Chem/AllChem.py
  455. lib/python3.7/site-packages/rdkit/Chem/AtomPairs/Pairs.py
  456. lib/python3.7/site-packages/rdkit/Chem/AtomPairs/Sheridan.py
  457. lib/python3.7/site-packages/rdkit/Chem/AtomPairs/Torsions.py
  458. lib/python3.7/site-packages/rdkit/Chem/AtomPairs/Utils.py
  459. lib/python3.7/site-packages/rdkit/Chem/AtomPairs/__init__.py
  460. lib/python3.7/site-packages/rdkit/Chem/BRICS.py
  461. lib/python3.7/site-packages/rdkit/Chem/BuildFragmentCatalog.py
  462. lib/python3.7/site-packages/rdkit/Chem/ChemUtils/AlignDepict.py
  463. lib/python3.7/site-packages/rdkit/Chem/ChemUtils/BulkTester.py
  464. lib/python3.7/site-packages/rdkit/Chem/ChemUtils/DescriptorUtilities.py
  465. lib/python3.7/site-packages/rdkit/Chem/ChemUtils/SDFToCSV.py
  466. lib/python3.7/site-packages/rdkit/Chem/ChemUtils/TemplateExpand.py
  467. lib/python3.7/site-packages/rdkit/Chem/ChemUtils/__init__.py
  468. lib/python3.7/site-packages/rdkit/Chem/ChemicalFeatures.py
  469. lib/python3.7/site-packages/rdkit/Chem/ChemicalForceFields.py
  470. lib/python3.7/site-packages/rdkit/Chem/Crippen.py
  471. lib/python3.7/site-packages/rdkit/Chem/DSViewer.py
  472. lib/python3.7/site-packages/rdkit/Chem/Descriptors.py
  473. lib/python3.7/site-packages/rdkit/Chem/Descriptors3D.py
  474. lib/python3.7/site-packages/rdkit/Chem/Draw/FreeSans.ttf
  475. lib/python3.7/site-packages/rdkit/Chem/Draw/IPythonConsole.py
  476. lib/python3.7/site-packages/rdkit/Chem/Draw/MolDrawing.py
  477. lib/python3.7/site-packages/rdkit/Chem/Draw/SimilarityMaps.py
  478. lib/python3.7/site-packages/rdkit/Chem/Draw/__init__.py
  479. lib/python3.7/site-packages/rdkit/Chem/Draw/aggCanvas.py
  480. lib/python3.7/site-packages/rdkit/Chem/Draw/cairoCanvas.py
  481. lib/python3.7/site-packages/rdkit/Chem/Draw/canvasbase.py
  482. lib/python3.7/site-packages/rdkit/Chem/Draw/mplCanvas.py
  483. lib/python3.7/site-packages/rdkit/Chem/Draw/qtCanvas.py
  484. lib/python3.7/site-packages/rdkit/Chem/Draw/rdMolDraw2D.so
  485. lib/python3.7/site-packages/rdkit/Chem/Draw/spingCanvas.py
  486. lib/python3.7/site-packages/rdkit/Chem/EState/AtomTypes.py
  487. lib/python3.7/site-packages/rdkit/Chem/EState/EState.py
  488. lib/python3.7/site-packages/rdkit/Chem/EState/EState_VSA.py
  489. lib/python3.7/site-packages/rdkit/Chem/EState/Fingerprinter.py
  490. lib/python3.7/site-packages/rdkit/Chem/EState/__init__.py
  491. lib/python3.7/site-packages/rdkit/Chem/EnumerateHeterocycles.py
  492. lib/python3.7/site-packages/rdkit/Chem/EnumerateStereoisomers.py
  493. lib/python3.7/site-packages/rdkit/Chem/FastSDMolSupplier.py
  494. lib/python3.7/site-packages/rdkit/Chem/FeatFinderCLI.py
  495. lib/python3.7/site-packages/rdkit/Chem/FeatMaps/FeatMapParser.py
  496. lib/python3.7/site-packages/rdkit/Chem/FeatMaps/FeatMapPoint.py
  497. lib/python3.7/site-packages/rdkit/Chem/FeatMaps/FeatMapUtils.py
  498. lib/python3.7/site-packages/rdkit/Chem/FeatMaps/FeatMaps.py
  499. lib/python3.7/site-packages/rdkit/Chem/FeatMaps/__init__.py
  500. lib/python3.7/site-packages/rdkit/Chem/Features/FeatDirUtilsRD.py
  501. lib/python3.7/site-packages/rdkit/Chem/Features/ShowFeats.py
  502. lib/python3.7/site-packages/rdkit/Chem/Features/__init__.py
  503. lib/python3.7/site-packages/rdkit/Chem/FilterCatalog.py
  504. lib/python3.7/site-packages/rdkit/Chem/Fingerprints/ClusterMols.py
  505. lib/python3.7/site-packages/rdkit/Chem/Fingerprints/DbFpSupplier.py
  506. lib/python3.7/site-packages/rdkit/Chem/Fingerprints/FingerprintMols.py
  507. lib/python3.7/site-packages/rdkit/Chem/Fingerprints/MolSimilarity.py
  508. lib/python3.7/site-packages/rdkit/Chem/Fingerprints/SimilarityScreener.py
  509. lib/python3.7/site-packages/rdkit/Chem/Fingerprints/__init__.py
  510. lib/python3.7/site-packages/rdkit/Chem/Fraggle/FraggleSim.py
  511. lib/python3.7/site-packages/rdkit/Chem/Fraggle/__init__.py
  512. lib/python3.7/site-packages/rdkit/Chem/FragmentCatalog.py
  513. lib/python3.7/site-packages/rdkit/Chem/FragmentMatcher.py
  514. lib/python3.7/site-packages/rdkit/Chem/Fragments.py
  515. lib/python3.7/site-packages/rdkit/Chem/FunctionalGroups.py
  516. lib/python3.7/site-packages/rdkit/Chem/GraphDescriptors.py
  517. lib/python3.7/site-packages/rdkit/Chem/Graphs.py
  518. lib/python3.7/site-packages/rdkit/Chem/Lipinski.py
  519. lib/python3.7/site-packages/rdkit/Chem/MACCSkeys.py
  520. lib/python3.7/site-packages/rdkit/Chem/MCS.py
  521. lib/python3.7/site-packages/rdkit/Chem/MolCatalog.py
  522. lib/python3.7/site-packages/rdkit/Chem/MolDb/FingerprintUtils.py
  523. lib/python3.7/site-packages/rdkit/Chem/MolDb/Loader.py
  524. lib/python3.7/site-packages/rdkit/Chem/MolDb/Loader_orig.py
  525. lib/python3.7/site-packages/rdkit/Chem/MolDb/Loader_sa.py
  526. lib/python3.7/site-packages/rdkit/Chem/MolDb/__init__.py
  527. lib/python3.7/site-packages/rdkit/Chem/MolKey/InchiInfo.py
  528. lib/python3.7/site-packages/rdkit/Chem/MolKey/MolKey.py
  529. lib/python3.7/site-packages/rdkit/Chem/MolKey/__init__.py
  530. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/__init__.py
  531. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/charge.py
  532. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/errors.py
  533. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/fragment.py
  534. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/metal.py
  535. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/normalize.py
  536. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/rdMolStandardize.so
  537. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/resonance.py
  538. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/standardize.py
  539. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/tautomer.py
  540. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/utils.py
  541. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/validate.py
  542. lib/python3.7/site-packages/rdkit/Chem/MolStandardize/validations.py
  543. lib/python3.7/site-packages/rdkit/Chem/MolSurf.py
  544. lib/python3.7/site-packages/rdkit/Chem/PandasTools.py
  545. lib/python3.7/site-packages/rdkit/Chem/PeriodicTable.py
  546. lib/python3.7/site-packages/rdkit/Chem/Pharm2D/Generate.py
  547. lib/python3.7/site-packages/rdkit/Chem/Pharm2D/Gobbi_Pharm2D.py
  548. lib/python3.7/site-packages/rdkit/Chem/Pharm2D/LazyGenerator.py
  549. lib/python3.7/site-packages/rdkit/Chem/Pharm2D/Matcher.py
  550. lib/python3.7/site-packages/rdkit/Chem/Pharm2D/SigFactory.py
  551. lib/python3.7/site-packages/rdkit/Chem/Pharm2D/Utils.py
  552. lib/python3.7/site-packages/rdkit/Chem/Pharm2D/__init__.py
  553. lib/python3.7/site-packages/rdkit/Chem/Pharm3D/EmbedLib.py
  554. lib/python3.7/site-packages/rdkit/Chem/Pharm3D/ExcludedVolume.py
  555. lib/python3.7/site-packages/rdkit/Chem/Pharm3D/Pharmacophore.py
  556. lib/python3.7/site-packages/rdkit/Chem/Pharm3D/__init__.py
  557. lib/python3.7/site-packages/rdkit/Chem/PropertyMol.py
  558. lib/python3.7/site-packages/rdkit/Chem/PyMol.py
  559. lib/python3.7/site-packages/rdkit/Chem/QED.py
  560. lib/python3.7/site-packages/rdkit/Chem/Randomize.py
  561. lib/python3.7/site-packages/rdkit/Chem/Recap.py
  562. lib/python3.7/site-packages/rdkit/Chem/ReducedGraphs.py
  563. lib/python3.7/site-packages/rdkit/Chem/SATIS.py
  564. lib/python3.7/site-packages/rdkit/Chem/SaltRemover.py
  565. lib/python3.7/site-packages/rdkit/Chem/Scaffolds/MurckoScaffold.py
  566. lib/python3.7/site-packages/rdkit/Chem/Scaffolds/__init__.py
  567. lib/python3.7/site-packages/rdkit/Chem/ShowMols.py
  568. lib/python3.7/site-packages/rdkit/Chem/SimpleEnum/Enumerator.py
  569. lib/python3.7/site-packages/rdkit/Chem/SimpleEnum/__init__.py
  570. lib/python3.7/site-packages/rdkit/Chem/Subshape/BuilderUtils.py
  571. lib/python3.7/site-packages/rdkit/Chem/Subshape/SubshapeAligner.py
  572. lib/python3.7/site-packages/rdkit/Chem/Subshape/SubshapeBuilder.py
  573. lib/python3.7/site-packages/rdkit/Chem/Subshape/SubshapeObjects.py
  574. lib/python3.7/site-packages/rdkit/Chem/Subshape/__init__.py
  575. lib/python3.7/site-packages/rdkit/Chem/Subshape/testCombined.py
  576. lib/python3.7/site-packages/rdkit/Chem/Suppliers/DbMolSupplier.py
  577. lib/python3.7/site-packages/rdkit/Chem/Suppliers/MolSupplier.py
  578. lib/python3.7/site-packages/rdkit/Chem/Suppliers/__init__.py
  579. lib/python3.7/site-packages/rdkit/Chem/TemplateAlign.py
  580. lib/python3.7/site-packages/rdkit/Chem/TorsionFingerprints.py
  581. lib/python3.7/site-packages/rdkit/Chem/__init__.py
  582. lib/python3.7/site-packages/rdkit/Chem/fmcs/__init__.py
  583. lib/python3.7/site-packages/rdkit/Chem/fmcs/fmcs
  584. lib/python3.7/site-packages/rdkit/Chem/fmcs/fmcs.py
  585. lib/python3.7/site-packages/rdkit/Chem/inchi.py
  586. lib/python3.7/site-packages/rdkit/Chem/rdChemReactions.so
  587. lib/python3.7/site-packages/rdkit/Chem/rdChemicalFeatures.so
  588. lib/python3.7/site-packages/rdkit/Chem/rdCoordGen.so
  589. lib/python3.7/site-packages/rdkit/Chem/rdDepictor.so
  590. lib/python3.7/site-packages/rdkit/Chem/rdDistGeom.so
  591. lib/python3.7/site-packages/rdkit/Chem/rdFMCS.so
  592. lib/python3.7/site-packages/rdkit/Chem/rdFingerprintGenerator.so
  593. lib/python3.7/site-packages/rdkit/Chem/rdForceFieldHelpers.so
  594. lib/python3.7/site-packages/rdkit/Chem/rdMMPA.so
  595. lib/python3.7/site-packages/rdkit/Chem/rdMolAlign.so
  596. lib/python3.7/site-packages/rdkit/Chem/rdMolCatalog.so
  597. lib/python3.7/site-packages/rdkit/Chem/rdMolChemicalFeatures.so
  598. lib/python3.7/site-packages/rdkit/Chem/rdMolDescriptors.so
  599. lib/python3.7/site-packages/rdkit/Chem/rdMolHash.so
  600. lib/python3.7/site-packages/rdkit/Chem/rdMolInterchange.so
  601. lib/python3.7/site-packages/rdkit/Chem/rdMolTransforms.so
  602. lib/python3.7/site-packages/rdkit/Chem/rdPartialCharges.so
  603. lib/python3.7/site-packages/rdkit/Chem/rdRGroupDecomposition.so
  604. lib/python3.7/site-packages/rdkit/Chem/rdReducedGraphs.so
  605. lib/python3.7/site-packages/rdkit/Chem/rdSLNParse.so
  606. lib/python3.7/site-packages/rdkit/Chem/rdShapeHelpers.so
  607. lib/python3.7/site-packages/rdkit/Chem/rdStructChecker.so
  608. lib/python3.7/site-packages/rdkit/Chem/rdSubstructLibrary.so
  609. lib/python3.7/site-packages/rdkit/Chem/rdchem.so
  610. lib/python3.7/site-packages/rdkit/Chem/rdfiltercatalog.so
  611. lib/python3.7/site-packages/rdkit/Chem/rdfragcatalog.so
  612. lib/python3.7/site-packages/rdkit/Chem/rdmolfiles.so
  613. lib/python3.7/site-packages/rdkit/Chem/rdmolops.so
  614. lib/python3.7/site-packages/rdkit/Chem/rdqueries.so
  615. lib/python3.7/site-packages/rdkit/Chem/rdtrajectory.so
  616. lib/python3.7/site-packages/rdkit/DataManip/Metric/__init__.py
  617. lib/python3.7/site-packages/rdkit/DataManip/Metric/rdMetricMatrixCalc.so
  618. lib/python3.7/site-packages/rdkit/DataManip/__init__.py
  619. lib/python3.7/site-packages/rdkit/DataStructs/BitEnsemble.py
  620. lib/python3.7/site-packages/rdkit/DataStructs/BitEnsembleDb.py
  621. lib/python3.7/site-packages/rdkit/DataStructs/BitUtils.py
  622. lib/python3.7/site-packages/rdkit/DataStructs/HierarchyVis.py
  623. lib/python3.7/site-packages/rdkit/DataStructs/LazySignature.py
  624. lib/python3.7/site-packages/rdkit/DataStructs/TopNContainer.py
  625. lib/python3.7/site-packages/rdkit/DataStructs/VectCollection.py
  626. lib/python3.7/site-packages/rdkit/DataStructs/__init__.py
  627. lib/python3.7/site-packages/rdkit/DataStructs/cDataStructs.so
  628. lib/python3.7/site-packages/rdkit/Dbase/DbConnection.py
  629. lib/python3.7/site-packages/rdkit/Dbase/DbInfo.py
  630. lib/python3.7/site-packages/rdkit/Dbase/DbModule.py
  631. lib/python3.7/site-packages/rdkit/Dbase/DbReport.py
  632. lib/python3.7/site-packages/rdkit/Dbase/DbResultSet.py
  633. lib/python3.7/site-packages/rdkit/Dbase/DbUtils.py
  634. lib/python3.7/site-packages/rdkit/Dbase/StorageUtils.py
  635. lib/python3.7/site-packages/rdkit/Dbase/__init__.py
  636. lib/python3.7/site-packages/rdkit/DistanceGeometry/DistGeom.so
  637. lib/python3.7/site-packages/rdkit/DistanceGeometry/__init__.py
  638. lib/python3.7/site-packages/rdkit/ForceField/__init__.py
  639. lib/python3.7/site-packages/rdkit/ForceField/rdForceField.so
  640. lib/python3.7/site-packages/rdkit/Geometry/__init__.py
  641. lib/python3.7/site-packages/rdkit/Geometry/rdGeometry.so
  642. lib/python3.7/site-packages/rdkit/ML/AnalyzeComposite.py
  643. lib/python3.7/site-packages/rdkit/ML/BuildComposite.py
  644. lib/python3.7/site-packages/rdkit/ML/Cluster/Butina.py
  645. lib/python3.7/site-packages/rdkit/ML/Cluster/ClusterUtils.py
  646. lib/python3.7/site-packages/rdkit/ML/Cluster/ClusterVis.py
  647. lib/python3.7/site-packages/rdkit/ML/Cluster/Clustering.so
  648. lib/python3.7/site-packages/rdkit/ML/Cluster/Clusters.py
  649. lib/python3.7/site-packages/rdkit/ML/Cluster/Murtagh.py
  650. lib/python3.7/site-packages/rdkit/ML/Cluster/Resemblance.py
  651. lib/python3.7/site-packages/rdkit/ML/Cluster/Standardize.py
  652. lib/python3.7/site-packages/rdkit/ML/Cluster/__init__.py
  653. lib/python3.7/site-packages/rdkit/ML/Cluster/murtagh_test.py
  654. lib/python3.7/site-packages/rdkit/ML/Composite/AdjustComposite.py
  655. lib/python3.7/site-packages/rdkit/ML/Composite/BayesComposite.py
  656. lib/python3.7/site-packages/rdkit/ML/Composite/Composite.py
  657. lib/python3.7/site-packages/rdkit/ML/Composite/__init__.py
  658. lib/python3.7/site-packages/rdkit/ML/CompositeRun.py
  659. lib/python3.7/site-packages/rdkit/ML/Data/DataUtils.py
  660. lib/python3.7/site-packages/rdkit/ML/Data/FindQuantBounds.py
  661. lib/python3.7/site-packages/rdkit/ML/Data/MLData.py
  662. lib/python3.7/site-packages/rdkit/ML/Data/Quantize.py
  663. lib/python3.7/site-packages/rdkit/ML/Data/SplitData.py
  664. lib/python3.7/site-packages/rdkit/ML/Data/Stats.py
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  666. lib/python3.7/site-packages/rdkit/ML/Data/__init__.py
  667. lib/python3.7/site-packages/rdkit/ML/Data/cQuantize.so
  668. lib/python3.7/site-packages/rdkit/ML/DecTree/BuildQuantTree.py
  669. lib/python3.7/site-packages/rdkit/ML/DecTree/BuildSigTree.py
  670. lib/python3.7/site-packages/rdkit/ML/DecTree/CrossValidate.py
  671. lib/python3.7/site-packages/rdkit/ML/DecTree/DecTree.py
  672. lib/python3.7/site-packages/rdkit/ML/DecTree/Forest.py
  673. lib/python3.7/site-packages/rdkit/ML/DecTree/ID3.py
  674. lib/python3.7/site-packages/rdkit/ML/DecTree/PruneTree.py
  675. lib/python3.7/site-packages/rdkit/ML/DecTree/QuantTree.py
  676. lib/python3.7/site-packages/rdkit/ML/DecTree/SigTree.py
  677. lib/python3.7/site-packages/rdkit/ML/DecTree/Tree.py
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  679. lib/python3.7/site-packages/rdkit/ML/DecTree/TreeVis.py
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  681. lib/python3.7/site-packages/rdkit/ML/DecTree/randomtest.py
  682. lib/python3.7/site-packages/rdkit/ML/Descriptors/CompoundDescriptors.py
  683. lib/python3.7/site-packages/rdkit/ML/Descriptors/Descriptors.py
  684. lib/python3.7/site-packages/rdkit/ML/Descriptors/MoleculeDescriptors.py
  685. lib/python3.7/site-packages/rdkit/ML/Descriptors/Parser.py
  686. lib/python3.7/site-packages/rdkit/ML/Descriptors/__init__.py
  687. lib/python3.7/site-packages/rdkit/ML/EnrichPlot.py
  688. lib/python3.7/site-packages/rdkit/ML/GrowComposite.py
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  962. share/RDKit/Contrib/fraggle/data/fragmentation_tversky_out
  963. share/RDKit/Contrib/fraggle/data/query.smi
  964. share/RDKit/Contrib/fraggle/data/query_fragmentation.csv
  965. share/RDKit/Contrib/fraggle/fraggle.py
  966. share/RDKit/Contrib/fraggle/rdkit_tversky.py
  967. share/RDKit/Contrib/fraggle/readme.txt
  968. share/RDKit/Contrib/mmpa/README.txt
  969. share/RDKit/Contrib/mmpa/cansmirk.py
  970. share/RDKit/Contrib/mmpa/create_mmp_db.py
  971. share/RDKit/Contrib/mmpa/data/sample.smi
  972. share/RDKit/Contrib/mmpa/data/sample_cansmirks.txt
  973. share/RDKit/Contrib/mmpa/data/sample_db_input_smi.txt
  974. share/RDKit/Contrib/mmpa/data/sample_db_input_subs.txt
  975. share/RDKit/Contrib/mmpa/data/sample_db_input_subs_smarts.txt
  976. share/RDKit/Contrib/mmpa/data/sample_db_input_trans.txt
  977. share/RDKit/Contrib/mmpa/data/sample_db_input_trans_smarts.txt
  978. share/RDKit/Contrib/mmpa/data/sample_db_search_smi_output.txt
  979. share/RDKit/Contrib/mmpa/data/sample_db_search_subs_output.txt
  980. share/RDKit/Contrib/mmpa/data/sample_db_search_subs_smart_output.txt
  981. share/RDKit/Contrib/mmpa/data/sample_db_search_trans_output.txt
  982. share/RDKit/Contrib/mmpa/data/sample_db_search_trans_smarts_output.txt
  983. share/RDKit/Contrib/mmpa/data/sample_fragmented.txt
  984. share/RDKit/Contrib/mmpa/data/sample_mmps_default.csv
  985. share/RDKit/Contrib/mmpa/data/sample_mmps_maxheavy.csv
  986. share/RDKit/Contrib/mmpa/data/sample_mmps_maxratio.csv
  987. share/RDKit/Contrib/mmpa/data/sample_mmps_sym.csv
  988. share/RDKit/Contrib/mmpa/data/sample_mmps_sym_maxheavy.csv
  989. share/RDKit/Contrib/mmpa/data/sample_mol_trans_output.txt
  990. share/RDKit/Contrib/mmpa/data/sample_smiles_mol_trans.smi
  991. share/RDKit/Contrib/mmpa/data/sample_smirks.txt
  992. share/RDKit/Contrib/mmpa/data/sample_smirks_mol_trans.txt
  993. share/RDKit/Contrib/mmpa/data/sample_transfroms.txt
  994. share/RDKit/Contrib/mmpa/data/simple.smi
  995. share/RDKit/Contrib/mmpa/indexing.py
  996. share/RDKit/Contrib/mmpa/mol_transform.py
  997. share/RDKit/Contrib/mmpa/rfrag.py
  998. share/RDKit/Contrib/mmpa/search_mmp_db.py
  999. share/RDKit/Contrib/mmpa/test_list.py
  1000. share/RDKit/Contrib/mmpa/test_rfrag.py
  1001. share/RDKit/Contrib/pzc/p_con.html
  1002. share/RDKit/Contrib/pzc/p_con.py
  1003. share/RDKit/Contrib/pzc/readme.md
  1004. share/RDKit/Data/BaseFeatures.fdef
  1005. share/RDKit/Data/Crippen.txt
  1006. share/RDKit/Data/DTDs/RD_Dataset.dtd
  1007. share/RDKit/Data/DTDs/RD_Model.dtd
  1008. share/RDKit/Data/DTDs/validate.py
  1009. share/RDKit/Data/FragmentDescriptors.csv
  1010. share/RDKit/Data/FunctionalGroups.txt
  1011. share/RDKit/Data/Functional_Group_Hierarchy.txt
  1012. share/RDKit/Data/MolStandardize/acid_base_pairs.txt
  1013. share/RDKit/Data/MolStandardize/acid_base_pairs2.txt
  1014. share/RDKit/Data/MolStandardize/fragmentPatterns.txt
  1015. share/RDKit/Data/MolStandardize/normalizations.txt
  1016. share/RDKit/Data/MolStandardize/tautomerTransforms.in
  1017. share/RDKit/Data/NCI/first_200.props.sdf
  1018. share/RDKit/Data/NCI/first_200.tpsa.csv
  1019. share/RDKit/Data/NCI/first_5K.smi
  1020. share/RDKit/Data/NCI/first_5k.tpsa.csv
  1021. share/RDKit/Data/Pains/README.md
  1022. share/RDKit/Data/Pains/test_data/run_tests.py
  1023. share/RDKit/Data/Pains/test_data/test_set3.txt
  1024. share/RDKit/Data/Pains/test_data/wehi_mols.csv
  1025. share/RDKit/Data/Pains/wehi_pains.csv
  1026. share/RDKit/Data/RDData.sqlt
  1027. share/RDKit/Data/RDTests.sqlt
  1028. share/RDKit/Data/Salts.txt
  1029. share/RDKit/Data/SmartsLib/RLewis_smarts.txt
  1030. share/RDKit/Data/SmartsLib/patty_rules.txt
  1031. share/RDKit/Data/SmartsLib/tests/bench2.py
  1032. share/RDKit/Data/SmartsLib/tests/fps.1000.counts.pkl.gz
  1033. share/RDKit/Data/SmartsLib/tests/mols.1000.pkl.gz
  1034. share/RDKit/Data/rddata.sql
  1035. share/RDKit/Data/struchk/checkfgs.chk
  1036. share/RDKit/Data/struchk/checkfgs.opt
  1037. share/RDKit/Data/struchk/checkfgs.trn
  1038. share/RDKit/Data/templates.mae
  1039. share/RDKit/Projects/DbCLI/CreateDb.py
  1040. share/RDKit/Projects/DbCLI/SearchDb.py
  1041. share/RDKit/Projects/DbCLI/TestDbCLI.py
  1042. share/RDKit/Projects/DbCLI/moe_like.dsc
  1043. share/RDKit/Projects/DbCLI/testData/README
  1044. share/RDKit/Projects/DbCLI/testData/bzr.2.smi
  1045. share/RDKit/Projects/DbCLI/testData/bzr.sdf
  1046. share/RDKit/Projects/DbCLI/testData/bzr.smi
  1047. share/RDKit/Projects/DbCLI/testData/bzr_q1.mol
  1048. share/RDKit/Projects/DbCLI/testData/pubchem.200.sdf
  1049. share/RDKit/README
  1050. share/RDKit/Scripts/FeatFinderCLI.py
  1051. share/RDKit/Scripts/PythonFormat.py
  1052. share/RDKit/Scripts/README.md
  1053. share/RDKit/Scripts/create_deb_packages.sh
  1054. share/RDKit/license.txt
Collapse this list.
Dependency lines:
  • rdkit>0:science/rdkit
To install the port: cd /usr/ports/science/rdkit/ && make install clean
To add the package: pkg install rdkit
PKGNAME: rdkit
Flavors: there is no flavor information for this port.
distinfo:

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. py37-numpy>=1.15,1<1.19,1 : math/py-numpy@py37
  5. bison : devel/bison
  6. cmake : devel/cmake
  7. ninja : devel/ninja
  8. eigen3.pc : math/eigen3
  9. python3.7 : lang/python37
Runtime dependencies:
  1. py37-numpy>=1.15,1<1.19,1 : math/py-numpy@py37
  2. py37-pillow>=7.0.0 : graphics/py-pillow@py37
  3. py37-matplotlib>0 : math/py-matplotlib@py37
  4. py37-reportlab>0 : print/py-reportlab@py37
  5. python3.7 : lang/python37
Library dependencies:
  1. libboost_system.so : devel/boost-libs
  2. libboost_python37.so : devel/boost-python-libs@py37
There are no ports dependent upon this port

Configuration Options

USES:

Master Sites:
  1. https://codeload.github.com/rdkit/rdkit/tar.gz/Release_2018_09_3?dummy=/

Number of commits found: 23

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
24 Mar 2020 19:54:57
Original commit files touched by this commit  2018.09.3_6
Revision:529063
antoine search for other commits by this committer
Convert the tree to use PY_PILLOW

With hat:	portmgr
Originally submitted by:	kai
24 Feb 2020 11:36:16
Original commit files touched by this commit  2018.09.3_6
Revision:526962
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)
11 Dec 2019 17:53:49
Original commit files touched by this commit  2018.09.3_5
Revision:519824
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
20 Aug 2019 00:08:48
Original commit files touched by this commit  2018.09.3_4
Revision:509389
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
19 Aug 2019 15:35:28
Original commit files touched by this commit  2018.09.3_4
Revision:509290
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
26 Jul 2019 20:46:57
Original commit files touched by this commit  2018.09.3_3
Revision:507372
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
12 Apr 2019 06:36:31
Original commit files touched by this commit  2018.09.3_2
Revision:498698
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
10 Apr 2019 06:18:32
Original commit files touched by this commit  2018.09.3_1
Revision:498530
antoine search for other commits by this committer
Bump a few PORTREVISIONs after r498529

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

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

Reported by:	portscout
26 Dec 2018 09:06:35
Original commit files touched by this commit  2018.09.1_3
Revision:488363
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
25 Dec 2018 20:25:40
Original commit files touched by this commit  2018.09.1_2
Revision:488341
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
12 Dec 2018 01:35:36
Original commit files touched by this commit  2018.09.1_2
Revision:487272
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
12 Dec 2018 00:15:50
Original commit files touched by this commit  2018.09.1_1
Revision:487266
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
25 Oct 2018 07:00:51
Original commit files touched by this commit  2018.09.1
Revision:482955
yuri search for other commits by this committer
science/rdkit: Update 2018_03_4 -> 2018_09_1

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

Reported by:	portscout
09 Aug 2018 06:58:31
Original commit files touched by this commit  2018.03.3_1
Revision:476723
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
20 Jul 2018 06:28:32
Original commit files touched by this commit  2018.03.3
Revision:474991
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
17 Jun 2018 19:15:55
Original commit files touched by this commit  2018.03.2
Revision:472629
yuri search for other commits by this committer
science/rdkit: Update 2018_03_1 -> 2018_03_2

Reported by:	portscout
14 May 2018 06:42:03
Original commit files touched by this commit  2018.03.1
Revision:469854
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
18 Apr 2018 13:57:43
Original commit files touched by this commit  2017.09.3_2
Revision:467711
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
29 Mar 2018 06:35:58
Original commit files touched by this commit  2017.09.3_1
Revision:465867
yuri search for other commits by this committer
science/rdkit: Add python binding
22 Mar 2018 08:23:57
Original commit files touched by this commit  2017.09.3
Revision:465265
yuri search for other commits by this committer
New port: science/rdkit: Collection of cheminformatics and machine-learning
software

Number of commits found: 23

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