notbugAs an Amazon Associate I earn from qualifying purchases.
Want a good read? Try FreeBSD Mastery: Jails (IT Mastery Book 15)
Port details
rdkit Collection of cheminformatics and machine-learning software
2018.09.3_4 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: 2019-08-20 01:08:48
SVN Revision: 509389
License: BSD3CLAUSE
Description:
SVNWeb : Homepage
pkg-plist: as obtained via: make generate-plist
Expand this list (1055 items)
  1. /usr/local/share/licenses/rdkit-2018.09.3_4/catalog.mk
  2. /usr/local/share/licenses/rdkit-2018.09.3_4/LICENSE
  3. /usr/local/share/licenses/rdkit-2018.09.3_4/BSD3CLAUSE
  4. include/rdkit/Catalogs/Catalog.h
  5. include/rdkit/Catalogs/CatalogEntry.h
  6. include/rdkit/Catalogs/CatalogParams.h
  7. include/rdkit/ChemicalFeatures/ChemicalFeature.h
  8. include/rdkit/ChemicalFeatures/FreeChemicalFeature.h
  9. include/rdkit/DataManip/MetricMatrixCalc/MetricFuncs.h
  10. include/rdkit/DataManip/MetricMatrixCalc/MetricMatrixCalc.h
  11. include/rdkit/DataStructs/BitOps.h
  12. include/rdkit/DataStructs/BitVect.h
  13. include/rdkit/DataStructs/BitVectUtils.h
  14. include/rdkit/DataStructs/BitVects.h
  15. include/rdkit/DataStructs/DatastructsException.h
  16. include/rdkit/DataStructs/DiscreteDistMat.h
  17. include/rdkit/DataStructs/DiscreteValueVect.h
  18. include/rdkit/DataStructs/ExplicitBitVect.h
  19. include/rdkit/DataStructs/FPBReader.h
  20. include/rdkit/DataStructs/MultiFPBReader.h
  21. include/rdkit/DataStructs/SparseBitVect.h
  22. include/rdkit/DataStructs/SparseIntVect.h
  23. include/rdkit/DataStructs/base64.h
  24. include/rdkit/DistGeom/BoundsMatrix.h
  25. include/rdkit/DistGeom/ChiralSet.h
  26. include/rdkit/DistGeom/ChiralViolationContrib.h
  27. include/rdkit/DistGeom/DistGeomUtils.h
  28. include/rdkit/DistGeom/DistViolationContrib.h
  29. include/rdkit/DistGeom/FourthDimContrib.h
  30. include/rdkit/DistGeom/TriangleSmooth.h
  31. include/rdkit/Features/Feature.h
  32. include/rdkit/ForceField/Contrib.h
  33. include/rdkit/ForceField/ForceField.h
  34. include/rdkit/ForceField/MMFF/AngleBend.h
  35. include/rdkit/ForceField/MMFF/AngleConstraint.h
  36. include/rdkit/ForceField/MMFF/BondStretch.h
  37. include/rdkit/ForceField/MMFF/Contribs.h
  38. include/rdkit/ForceField/MMFF/DistanceConstraint.h
  39. include/rdkit/ForceField/MMFF/Nonbonded.h
  40. include/rdkit/ForceField/MMFF/OopBend.h
  41. include/rdkit/ForceField/MMFF/Params.h
  42. include/rdkit/ForceField/MMFF/PositionConstraint.h
  43. include/rdkit/ForceField/MMFF/StretchBend.h
  44. include/rdkit/ForceField/MMFF/TorsionAngle.h
  45. include/rdkit/ForceField/MMFF/TorsionConstraint.h
  46. include/rdkit/ForceField/UFF/AngleBend.h
  47. include/rdkit/ForceField/UFF/AngleConstraint.h
  48. include/rdkit/ForceField/UFF/BondStretch.h
  49. include/rdkit/ForceField/UFF/Contribs.h
  50. include/rdkit/ForceField/UFF/DistanceConstraint.h
  51. include/rdkit/ForceField/UFF/Inversion.h
  52. include/rdkit/ForceField/UFF/Nonbonded.h
  53. include/rdkit/ForceField/UFF/Params.h
  54. include/rdkit/ForceField/UFF/PositionConstraint.h
  55. include/rdkit/ForceField/UFF/TorsionAngle.h
  56. include/rdkit/ForceField/UFF/TorsionConstraint.h
  57. include/rdkit/Geometry/Grid3D.h
  58. include/rdkit/Geometry/GridUtils.h
  59. include/rdkit/Geometry/Transform.h
  60. include/rdkit/Geometry/Transform2D.h
  61. include/rdkit/Geometry/Transform3D.h
  62. include/rdkit/Geometry/UniformGrid3D.h
  63. include/rdkit/Geometry/Utils.h
  64. include/rdkit/Geometry/point.h
  65. include/rdkit/GraphMol/Atom.h
  66. include/rdkit/GraphMol/AtomIterators.h
  67. include/rdkit/GraphMol/Bond.h
  68. include/rdkit/GraphMol/BondIterators.h
  69. include/rdkit/GraphMol/Canon.h
  70. include/rdkit/GraphMol/ChemReactions/CartesianProduct.h
  71. include/rdkit/GraphMol/ChemReactions/Enumerate.h
  72. include/rdkit/GraphMol/ChemReactions/EnumerateBase.h
  73. include/rdkit/GraphMol/ChemReactions/EnumerationPickler.h
  74. include/rdkit/GraphMol/ChemReactions/EnumerationStrategyBase.h
  75. include/rdkit/GraphMol/ChemReactions/PreprocessRxn.h
  76. include/rdkit/GraphMol/ChemReactions/RandomSample.h
  77. include/rdkit/GraphMol/ChemReactions/RandomSampleAllBBs.h
  78. include/rdkit/GraphMol/ChemReactions/Reaction.h
  79. include/rdkit/GraphMol/ChemReactions/ReactionFingerprints.h
  80. include/rdkit/GraphMol/ChemReactions/ReactionParser.h
  81. include/rdkit/GraphMol/ChemReactions/ReactionPickler.h
  82. include/rdkit/GraphMol/ChemReactions/ReactionRunner.h
  83. include/rdkit/GraphMol/ChemReactions/ReactionUtils.h
  84. include/rdkit/GraphMol/ChemReactions/SanitizeRxn.h
  85. include/rdkit/GraphMol/ChemTransforms/ChemTransforms.h
  86. include/rdkit/GraphMol/ChemTransforms/MolFragmenter.h
  87. include/rdkit/GraphMol/Chirality.h
  88. include/rdkit/GraphMol/Conformer.h
  89. include/rdkit/GraphMol/CoordGen.h
  90. include/rdkit/GraphMol/Depictor/DepictUtils.h
  91. include/rdkit/GraphMol/Depictor/EmbeddedFrag.h
  92. include/rdkit/GraphMol/Depictor/RDDepictor.h
  93. include/rdkit/GraphMol/Descriptors/AUTOCORR2D.h
  94. include/rdkit/GraphMol/Descriptors/AUTOCORR3D.h
  95. include/rdkit/GraphMol/Descriptors/ConnectivityDescriptors.h
  96. include/rdkit/GraphMol/Descriptors/Crippen.h
  97. include/rdkit/GraphMol/Descriptors/Data3Ddescriptors.h
  98. include/rdkit/GraphMol/Descriptors/EEM.h
  99. include/rdkit/GraphMol/Descriptors/GETAWAY.h
  100. include/rdkit/GraphMol/Descriptors/Lipinski.h
  101. include/rdkit/GraphMol/Descriptors/MORSE.h
  102. include/rdkit/GraphMol/Descriptors/MQN.h
  103. include/rdkit/GraphMol/Descriptors/MolData3Ddescriptors.h
  104. include/rdkit/GraphMol/Descriptors/MolDescriptors.h
  105. include/rdkit/GraphMol/Descriptors/MolDescriptors3D.h
  106. include/rdkit/GraphMol/Descriptors/MolSurf.h
  107. include/rdkit/GraphMol/Descriptors/PBF.h
  108. include/rdkit/GraphMol/Descriptors/PMI.h
  109. include/rdkit/GraphMol/Descriptors/Property.h
  110. include/rdkit/GraphMol/Descriptors/RDF.h
  111. include/rdkit/GraphMol/Descriptors/RegisterDescriptor.h
  112. include/rdkit/GraphMol/Descriptors/USRDescriptor.h
  113. include/rdkit/GraphMol/Descriptors/WHIM.h
  114. include/rdkit/GraphMol/DistGeomHelpers/BoundsMatrixBuilder.h
  115. include/rdkit/GraphMol/DistGeomHelpers/Embedder.h
  116. include/rdkit/GraphMol/FMCS/FMCS.h
  117. include/rdkit/GraphMol/FMCS/Graph.h
  118. include/rdkit/GraphMol/FMCS/MatchTable.h
  119. include/rdkit/GraphMol/FMCS/MaximumCommonSubgraph.h
  120. include/rdkit/GraphMol/FMCS/RingMatchTableSet.h
  121. include/rdkit/GraphMol/FMCS/Seed.h
  122. include/rdkit/GraphMol/FMCS/SeedSet.h
  123. include/rdkit/GraphMol/FMCS/SubstructMatchCustom.h
  124. include/rdkit/GraphMol/FMCS/SubstructureCache.h
  125. include/rdkit/GraphMol/FileParsers/FileParserUtils.h
  126. include/rdkit/GraphMol/FileParsers/FileParsers.h
  127. include/rdkit/GraphMol/FileParsers/MolFileStereochem.h
  128. include/rdkit/GraphMol/FileParsers/MolSupplier.h
  129. include/rdkit/GraphMol/FileParsers/MolWriters.h
  130. include/rdkit/GraphMol/FileParsers/SequenceParsers.h
  131. include/rdkit/GraphMol/FileParsers/SequenceWriters.h
  132. include/rdkit/GraphMol/FilterCatalog/FilterCatalog.h
  133. include/rdkit/GraphMol/FilterCatalog/FilterCatalogEntry.h
  134. include/rdkit/GraphMol/FilterCatalog/FilterMatcherBase.h
  135. include/rdkit/GraphMol/FilterCatalog/FilterMatchers.h
  136. include/rdkit/GraphMol/FilterCatalog/FunctionalGroupHierarchy.h
  137. include/rdkit/GraphMol/Fingerprints/AtomPairGenerator.h
  138. include/rdkit/GraphMol/Fingerprints/AtomPairs.h
  139. include/rdkit/GraphMol/Fingerprints/FingerprintGenerator.h
  140. include/rdkit/GraphMol/Fingerprints/FingerprintUtil.h
  141. include/rdkit/GraphMol/Fingerprints/Fingerprints.h
  142. include/rdkit/GraphMol/Fingerprints/MACCS.h
  143. include/rdkit/GraphMol/Fingerprints/MorganFingerprints.h
  144. include/rdkit/GraphMol/Fingerprints/MorganGenerator.h
  145. include/rdkit/GraphMol/Fingerprints/RDKitFPGenerator.h
  146. include/rdkit/GraphMol/Fingerprints/TopologicalTorsionGenerator.h
  147. include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionAngleM6.h
  148. include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h
  149. include/rdkit/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.h
  150. include/rdkit/GraphMol/ForceFieldHelpers/MMFF/Builder.h
  151. include/rdkit/GraphMol/ForceFieldHelpers/MMFF/MMFF.h
  152. include/rdkit/GraphMol/ForceFieldHelpers/UFF/AtomTyper.h
  153. include/rdkit/GraphMol/ForceFieldHelpers/UFF/Builder.h
  154. include/rdkit/GraphMol/ForceFieldHelpers/UFF/UFF.h
  155. include/rdkit/GraphMol/FragCatalog/FragCatGenerator.h
  156. include/rdkit/GraphMol/FragCatalog/FragCatParams.h
  157. include/rdkit/GraphMol/FragCatalog/FragCatalogEntry.h
  158. include/rdkit/GraphMol/FragCatalog/FragCatalogUtils.h
  159. include/rdkit/GraphMol/FragCatalog/FragFPGenerator.h
  160. include/rdkit/GraphMol/GraphMol.h
  161. include/rdkit/GraphMol/MMPA/MMPA.h
  162. include/rdkit/GraphMol/MolAlign/AlignMolecules.h
  163. include/rdkit/GraphMol/MolAlign/O3AAlignMolecules.h
  164. include/rdkit/GraphMol/MolBundle.h
  165. include/rdkit/GraphMol/MolCatalog/MolCatalog.h
  166. include/rdkit/GraphMol/MolCatalog/MolCatalogEntry.h
  167. include/rdkit/GraphMol/MolCatalog/MolCatalogParams.h
  168. include/rdkit/GraphMol/MolChemicalFeatures/FeatureParser.h
  169. include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeature.h
  170. include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeatureDef.h
  171. include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeatureFactory.h
  172. include/rdkit/GraphMol/MolDraw2D/MolDraw2D.h
  173. include/rdkit/GraphMol/MolDraw2D/MolDraw2DDetails.h
  174. include/rdkit/GraphMol/MolDraw2D/MolDraw2DSVG.h
  175. include/rdkit/GraphMol/MolDraw2D/MolDraw2DUtils.h
  176. include/rdkit/GraphMol/MolDraw2D/MolDraw2Dwx.h
  177. include/rdkit/GraphMol/MolHash/MolHash.h
  178. include/rdkit/GraphMol/MolInterchange/MolInterchange.h
  179. include/rdkit/GraphMol/MolInterchange/details.h
  180. include/rdkit/GraphMol/MolOps.h
  181. include/rdkit/GraphMol/MolPickler.h
  182. include/rdkit/GraphMol/MolStandardize/AcidBaseCatalogEntry.h
  183. include/rdkit/GraphMol/MolStandardize/AcidBaseCatalogParams.h
  184. include/rdkit/GraphMol/MolStandardize/AcidBaseCatalogUtils.h
  185. include/rdkit/GraphMol/MolStandardize/Charge.h
  186. include/rdkit/GraphMol/MolStandardize/Fragment.h
  187. include/rdkit/GraphMol/MolStandardize/FragmentCatalogEntry.h
  188. include/rdkit/GraphMol/MolStandardize/FragmentCatalogParams.h
  189. include/rdkit/GraphMol/MolStandardize/FragmentCatalogUtils.h
  190. include/rdkit/GraphMol/MolStandardize/Metal.h
  191. include/rdkit/GraphMol/MolStandardize/MolStandardize.h
  192. include/rdkit/GraphMol/MolStandardize/Normalize.h
  193. include/rdkit/GraphMol/MolStandardize/Tautomer.h
  194. include/rdkit/GraphMol/MolStandardize/TautomerCatalogEntry.h
  195. include/rdkit/GraphMol/MolStandardize/TautomerCatalogParams.h
  196. include/rdkit/GraphMol/MolStandardize/TautomerCatalogUtils.h
  197. include/rdkit/GraphMol/MolStandardize/TransformCatalogEntry.h
  198. include/rdkit/GraphMol/MolStandardize/TransformCatalogParams.h
  199. include/rdkit/GraphMol/MolStandardize/TransformCatalogUtils.h
  200. include/rdkit/GraphMol/MolStandardize/Validate.h
  201. include/rdkit/GraphMol/MolTransforms/MolTransforms.h
  202. include/rdkit/GraphMol/MonomerInfo.h
  203. include/rdkit/GraphMol/PartialCharges/GasteigerCharges.h
  204. include/rdkit/GraphMol/PartialCharges/GasteigerParams.h
  205. include/rdkit/GraphMol/PeriodicTable.h
  206. include/rdkit/GraphMol/QueryAtom.h
  207. include/rdkit/GraphMol/QueryBond.h
  208. include/rdkit/GraphMol/QueryOps.h
  209. include/rdkit/GraphMol/RDKitBase.h
  210. include/rdkit/GraphMol/RDKitQueries.h
  211. include/rdkit/GraphMol/RGroupDecomposition/RGroupDecomp.h
  212. include/rdkit/GraphMol/ROMol.h
  213. include/rdkit/GraphMol/RWMol.h
  214. include/rdkit/GraphMol/ReducedGraphs/ReducedGraphs.h
  215. include/rdkit/GraphMol/Resonance.h
  216. include/rdkit/GraphMol/RingInfo.h
  217. include/rdkit/GraphMol/Rings.h
  218. include/rdkit/GraphMol/SLNParse/SLNAttribs.h
  219. include/rdkit/GraphMol/SLNParse/SLNParse.h
  220. include/rdkit/GraphMol/SLNParse/SLNParseOps.h
  221. include/rdkit/GraphMol/SanitException.h
  222. include/rdkit/GraphMol/ShapeHelpers/ShapeEncoder.h
  223. include/rdkit/GraphMol/ShapeHelpers/ShapeUtils.h
  224. include/rdkit/GraphMol/SmilesParse/SmartsWrite.h
  225. include/rdkit/GraphMol/SmilesParse/SmilesParse.h
  226. include/rdkit/GraphMol/SmilesParse/SmilesParseOps.h
  227. include/rdkit/GraphMol/SmilesParse/SmilesWrite.h
  228. include/rdkit/GraphMol/SmilesParse/primes.h
  229. include/rdkit/GraphMol/StereoGroup.h
  230. include/rdkit/GraphMol/StructChecker/Pattern.h
  231. include/rdkit/GraphMol/StructChecker/ReCharge.h
  232. include/rdkit/GraphMol/StructChecker/Stereo.h
  233. include/rdkit/GraphMol/StructChecker/StripSmallFragments.h
  234. include/rdkit/GraphMol/StructChecker/StructChecker.h
  235. include/rdkit/GraphMol/StructChecker/Tautomer.h
  236. include/rdkit/GraphMol/StructChecker/Utilites.h
  237. include/rdkit/GraphMol/Subgraphs/SubgraphUtils.h
  238. include/rdkit/GraphMol/Subgraphs/Subgraphs.h
  239. include/rdkit/GraphMol/Substruct/SubstructMatch.h
  240. include/rdkit/GraphMol/Substruct/SubstructUtils.h
  241. include/rdkit/GraphMol/SubstructLibrary/SubstructLibrary.h
  242. include/rdkit/GraphMol/Trajectory/Snapshot.h
  243. include/rdkit/GraphMol/Trajectory/Trajectory.h
  244. include/rdkit/GraphMol/atomic_data.h
  245. include/rdkit/GraphMol/details.h
  246. include/rdkit/GraphMol/new_canon.h
  247. include/rdkit/Numerics/Alignment/AlignPoints.h
  248. include/rdkit/Numerics/EigenSolvers/PowerEigenSolver.h
  249. include/rdkit/Numerics/Matrix.h
  250. include/rdkit/Numerics/Optimizer/BFGSOpt.h
  251. include/rdkit/Numerics/SquareMatrix.h
  252. include/rdkit/Numerics/SymmMatrix.h
  253. include/rdkit/Numerics/Vector.h
  254. include/rdkit/Query/AndQuery.h
  255. include/rdkit/Query/EqualityQuery.h
  256. include/rdkit/Query/GreaterEqualQuery.h
  257. include/rdkit/Query/GreaterQuery.h
  258. include/rdkit/Query/LessEqualQuery.h
  259. include/rdkit/Query/LessQuery.h
  260. include/rdkit/Query/OrQuery.h
  261. include/rdkit/Query/Query.h
  262. include/rdkit/Query/QueryObjects.h
  263. include/rdkit/Query/RangeQuery.h
  264. include/rdkit/Query/SetQuery.h
  265. include/rdkit/Query/XOrQuery.h
  266. include/rdkit/RDBoost/PySequenceHolder.h
  267. include/rdkit/RDBoost/Wrap.h
  268. include/rdkit/RDBoost/boost_numpy.h
  269. include/rdkit/RDBoost/list_indexing_suite.hpp
  270. include/rdkit/RDBoost/python.h
  271. include/rdkit/RDBoost/python_streambuf.h
  272. include/rdkit/RDGeneral/BadFileException.h
  273. include/rdkit/RDGeneral/BoostEndInclude.h
  274. include/rdkit/RDGeneral/BoostStartInclude.h
  275. include/rdkit/RDGeneral/Dict.h
  276. include/rdkit/RDGeneral/Exceptions.h
  277. include/rdkit/RDGeneral/FileParseException.h
  278. include/rdkit/RDGeneral/Invariant.h
  279. include/rdkit/RDGeneral/LocaleSwitcher.h
  280. include/rdkit/RDGeneral/RDAny.h
  281. include/rdkit/RDGeneral/RDConfig.h
  282. include/rdkit/RDGeneral/RDLog.h
  283. include/rdkit/RDGeneral/RDProps.h
  284. include/rdkit/RDGeneral/RDThreads.h
  285. include/rdkit/RDGeneral/RDValue-doublemagic.h
  286. include/rdkit/RDGeneral/RDValue-taggedunion.h
  287. include/rdkit/RDGeneral/RDValue.h
  288. include/rdkit/RDGeneral/Ranking.h
  289. include/rdkit/RDGeneral/StreamOps.h
  290. include/rdkit/RDGeneral/export.h
  291. include/rdkit/RDGeneral/hanoiSort.h
  292. include/rdkit/RDGeneral/hash/hash/detail/float_functions.hpp
  293. include/rdkit/RDGeneral/hash/hash/detail/hash_float.hpp
  294. include/rdkit/RDGeneral/hash/hash/extensions.hpp
  295. include/rdkit/RDGeneral/hash/hash/hash.hpp
  296. include/rdkit/RDGeneral/hash/hash/hash_fwd.hpp
  297. include/rdkit/RDGeneral/test.h
  298. include/rdkit/RDGeneral/types.h
  299. include/rdkit/RDGeneral/utils.h
  300. include/rdkit/RDGeneral/versions.h
  301. include/rdkit/SimDivPickers/DistPicker.h
  302. include/rdkit/SimDivPickers/HierarchicalClusterPicker.h
  303. include/rdkit/SimDivPickers/MaxMinPicker.h
  304. lib/cmake/rdkit/rdkit-config-version.cmake
  305. lib/cmake/rdkit/rdkit-config.cmake
  306. lib/cmake/rdkit/rdkit-targets-release.cmake
  307. lib/cmake/rdkit/rdkit-targets.cmake
  308. lib/libRDKitAlignment.so
  309. lib/libRDKitAlignment.so.1
  310. lib/libRDKitAlignment.so.1.2018.09.3
  311. lib/libRDKitCatalogs.so
  312. lib/libRDKitCatalogs.so.1
  313. lib/libRDKitCatalogs.so.1.2018.09.3
  314. lib/libRDKitChemReactions.so
  315. lib/libRDKitChemReactions.so.1
  316. lib/libRDKitChemReactions.so.1.2018.09.3
  317. lib/libRDKitChemTransforms.so
  318. lib/libRDKitChemTransforms.so.1
  319. lib/libRDKitChemTransforms.so.1.2018.09.3
  320. lib/libRDKitChemicalFeatures.so
  321. lib/libRDKitChemicalFeatures.so.1
  322. lib/libRDKitChemicalFeatures.so.1.2018.09.3
  323. lib/libRDKitDataStructs.so
  324. lib/libRDKitDataStructs.so.1
  325. lib/libRDKitDataStructs.so.1.2018.09.3
  326. lib/libRDKitDepictor.so
  327. lib/libRDKitDepictor.so.1
  328. lib/libRDKitDepictor.so.1.2018.09.3
  329. lib/libRDKitDescriptors.so
  330. lib/libRDKitDescriptors.so.1
  331. lib/libRDKitDescriptors.so.1.2018.09.3
  332. lib/libRDKitDistGeomHelpers.so
  333. lib/libRDKitDistGeomHelpers.so.1
  334. lib/libRDKitDistGeomHelpers.so.1.2018.09.3
  335. lib/libRDKitDistGeometry.so
  336. lib/libRDKitDistGeometry.so.1
  337. lib/libRDKitDistGeometry.so.1.2018.09.3
  338. lib/libRDKitEigenSolvers.so
  339. lib/libRDKitEigenSolvers.so.1
  340. lib/libRDKitEigenSolvers.so.1.2018.09.3
  341. lib/libRDKitFMCS.so
  342. lib/libRDKitFMCS.so.1
  343. lib/libRDKitFMCS.so.1.2018.09.3
  344. lib/libRDKitFileParsers.so
  345. lib/libRDKitFileParsers.so.1
  346. lib/libRDKitFileParsers.so.1.2018.09.3
  347. lib/libRDKitFilterCatalog.so
  348. lib/libRDKitFilterCatalog.so.1
  349. lib/libRDKitFilterCatalog.so.1.2018.09.3
  350. lib/libRDKitFingerprints.so
  351. lib/libRDKitFingerprints.so.1
  352. lib/libRDKitFingerprints.so.1.2018.09.3
  353. lib/libRDKitForceField.so
  354. lib/libRDKitForceField.so.1
  355. lib/libRDKitForceField.so.1.2018.09.3
  356. lib/libRDKitForceFieldHelpers.so
  357. lib/libRDKitForceFieldHelpers.so.1
  358. lib/libRDKitForceFieldHelpers.so.1.2018.09.3
  359. lib/libRDKitFragCatalog.so
  360. lib/libRDKitFragCatalog.so.1
  361. lib/libRDKitFragCatalog.so.1.2018.09.3
  362. lib/libRDKitGraphMol.so
  363. lib/libRDKitGraphMol.so.1
  364. lib/libRDKitGraphMol.so.1.2018.09.3
  365. lib/libRDKitInfoTheory.so
  366. lib/libRDKitInfoTheory.so.1
  367. lib/libRDKitInfoTheory.so.1.2018.09.3
  368. lib/libRDKitMMPA.so
  369. lib/libRDKitMMPA.so.1
  370. lib/libRDKitMMPA.so.1.2018.09.3
  371. lib/libRDKitMolAlign.so
  372. lib/libRDKitMolAlign.so.1
  373. lib/libRDKitMolAlign.so.1.2018.09.3
  374. lib/libRDKitMolCatalog.so
  375. lib/libRDKitMolCatalog.so.1
  376. lib/libRDKitMolCatalog.so.1.2018.09.3
  377. lib/libRDKitMolChemicalFeatures.so
  378. lib/libRDKitMolChemicalFeatures.so.1
  379. lib/libRDKitMolChemicalFeatures.so.1.2018.09.3
  380. lib/libRDKitMolDraw2D.so
  381. lib/libRDKitMolDraw2D.so.1
  382. lib/libRDKitMolDraw2D.so.1.2018.09.3
  383. lib/libRDKitMolHash.so
  384. lib/libRDKitMolHash.so.1
  385. lib/libRDKitMolHash.so.1.2018.09.3
  386. lib/libRDKitMolInterchange.so
  387. lib/libRDKitMolInterchange.so.1
  388. lib/libRDKitMolInterchange.so.1.2018.09.3
  389. lib/libRDKitMolStandardize.so
  390. lib/libRDKitMolStandardize.so.1
  391. lib/libRDKitMolStandardize.so.1.2018.09.3
  392. lib/libRDKitMolTransforms.so
  393. lib/libRDKitMolTransforms.so.1
  394. lib/libRDKitMolTransforms.so.1.2018.09.3
  395. lib/libRDKitOptimizer.so
  396. lib/libRDKitOptimizer.so.1
  397. lib/libRDKitOptimizer.so.1.2018.09.3
  398. lib/libRDKitPartialCharges.so
  399. lib/libRDKitPartialCharges.so.1
  400. lib/libRDKitPartialCharges.so.1.2018.09.3
  401. lib/libRDKitRDBoost.so
  402. lib/libRDKitRDBoost.so.1
  403. lib/libRDKitRDBoost.so.1.2018.09.3
  404. lib/libRDKitRDGeneral.so
  405. lib/libRDKitRDGeneral.so.1
  406. lib/libRDKitRDGeneral.so.1.2018.09.3
  407. lib/libRDKitRDGeometryLib.so
  408. lib/libRDKitRDGeometryLib.so.1
  409. lib/libRDKitRDGeometryLib.so.1.2018.09.3
  410. lib/libRDKitRGroupDecomposition.so
  411. lib/libRDKitRGroupDecomposition.so.1
  412. lib/libRDKitRGroupDecomposition.so.1.2018.09.3
  413. lib/libRDKitReducedGraphs.so
  414. lib/libRDKitReducedGraphs.so.1
  415. lib/libRDKitReducedGraphs.so.1.2018.09.3
  416. lib/libRDKitSLNParse.so
  417. lib/libRDKitSLNParse.so.1
  418. lib/libRDKitSLNParse.so.1.2018.09.3
  419. lib/libRDKitShapeHelpers.so
  420. lib/libRDKitShapeHelpers.so.1
  421. lib/libRDKitShapeHelpers.so.1.2018.09.3
  422. lib/libRDKitSimDivPickers.so
  423. lib/libRDKitSimDivPickers.so.1
  424. lib/libRDKitSimDivPickers.so.1.2018.09.3
  425. lib/libRDKitSmilesParse.so
  426. lib/libRDKitSmilesParse.so.1
  427. lib/libRDKitSmilesParse.so.1.2018.09.3
  428. lib/libRDKitStructChecker.so
  429. lib/libRDKitStructChecker.so.1
  430. lib/libRDKitStructChecker.so.1.2018.09.3
  431. lib/libRDKitSubgraphs.so
  432. lib/libRDKitSubgraphs.so.1
  433. lib/libRDKitSubgraphs.so.1.2018.09.3
  434. lib/libRDKitSubstructLibrary.so
  435. lib/libRDKitSubstructLibrary.so.1
  436. lib/libRDKitSubstructLibrary.so.1.2018.09.3
  437. lib/libRDKitSubstructMatch.so
  438. lib/libRDKitSubstructMatch.so.1
  439. lib/libRDKitSubstructMatch.so.1.2018.09.3
  440. lib/libRDKitTrajectory.so
  441. lib/libRDKitTrajectory.so.1
  442. lib/libRDKitTrajectory.so.1.2018.09.3
  443. lib/libRDKitcoordgenlib.so
  444. lib/libRDKitcoordgenlib.so.1
  445. lib/libRDKitcoordgenlib.so.1.2018.09.3
  446. lib/libRDKithc.so
  447. lib/libRDKithc.so.1
  448. lib/libRDKithc.so.1.2018.09.3
  449. lib/libRDKitmaeparser.so
  450. lib/libRDKitmaeparser.so.1
  451. lib/libRDKitmaeparser.so.1.2018.09.3
  452. lib/python3.6/site-packages/rdkit/Avalon/__init__.py
  453. lib/python3.6/site-packages/rdkit/Chem/AllChem.py
  454. lib/python3.6/site-packages/rdkit/Chem/AtomPairs/Pairs.py
  455. lib/python3.6/site-packages/rdkit/Chem/AtomPairs/Sheridan.py
  456. lib/python3.6/site-packages/rdkit/Chem/AtomPairs/Torsions.py
  457. lib/python3.6/site-packages/rdkit/Chem/AtomPairs/Utils.py
  458. lib/python3.6/site-packages/rdkit/Chem/AtomPairs/__init__.py
  459. lib/python3.6/site-packages/rdkit/Chem/BRICS.py
  460. lib/python3.6/site-packages/rdkit/Chem/BuildFragmentCatalog.py
  461. lib/python3.6/site-packages/rdkit/Chem/ChemUtils/AlignDepict.py
  462. lib/python3.6/site-packages/rdkit/Chem/ChemUtils/BulkTester.py
  463. lib/python3.6/site-packages/rdkit/Chem/ChemUtils/DescriptorUtilities.py
  464. lib/python3.6/site-packages/rdkit/Chem/ChemUtils/SDFToCSV.py
  465. lib/python3.6/site-packages/rdkit/Chem/ChemUtils/TemplateExpand.py
  466. lib/python3.6/site-packages/rdkit/Chem/ChemUtils/__init__.py
  467. lib/python3.6/site-packages/rdkit/Chem/ChemicalFeatures.py
  468. lib/python3.6/site-packages/rdkit/Chem/ChemicalForceFields.py
  469. lib/python3.6/site-packages/rdkit/Chem/Crippen.py
  470. lib/python3.6/site-packages/rdkit/Chem/DSViewer.py
  471. lib/python3.6/site-packages/rdkit/Chem/Descriptors.py
  472. lib/python3.6/site-packages/rdkit/Chem/Descriptors3D.py
  473. lib/python3.6/site-packages/rdkit/Chem/Draw/FreeSans.ttf
  474. lib/python3.6/site-packages/rdkit/Chem/Draw/IPythonConsole.py
  475. lib/python3.6/site-packages/rdkit/Chem/Draw/MolDrawing.py
  476. lib/python3.6/site-packages/rdkit/Chem/Draw/SimilarityMaps.py
  477. lib/python3.6/site-packages/rdkit/Chem/Draw/__init__.py
  478. lib/python3.6/site-packages/rdkit/Chem/Draw/aggCanvas.py
  479. lib/python3.6/site-packages/rdkit/Chem/Draw/cairoCanvas.py
  480. lib/python3.6/site-packages/rdkit/Chem/Draw/canvasbase.py
  481. lib/python3.6/site-packages/rdkit/Chem/Draw/mplCanvas.py
  482. lib/python3.6/site-packages/rdkit/Chem/Draw/qtCanvas.py
  483. lib/python3.6/site-packages/rdkit/Chem/Draw/rdMolDraw2D.so
  484. lib/python3.6/site-packages/rdkit/Chem/Draw/spingCanvas.py
  485. lib/python3.6/site-packages/rdkit/Chem/EState/AtomTypes.py
  486. lib/python3.6/site-packages/rdkit/Chem/EState/EState.py
  487. lib/python3.6/site-packages/rdkit/Chem/EState/EState_VSA.py
  488. lib/python3.6/site-packages/rdkit/Chem/EState/Fingerprinter.py
  489. lib/python3.6/site-packages/rdkit/Chem/EState/__init__.py
  490. lib/python3.6/site-packages/rdkit/Chem/EnumerateHeterocycles.py
  491. lib/python3.6/site-packages/rdkit/Chem/EnumerateStereoisomers.py
  492. lib/python3.6/site-packages/rdkit/Chem/FastSDMolSupplier.py
  493. lib/python3.6/site-packages/rdkit/Chem/FeatFinderCLI.py
  494. lib/python3.6/site-packages/rdkit/Chem/FeatMaps/FeatMapParser.py
  495. lib/python3.6/site-packages/rdkit/Chem/FeatMaps/FeatMapPoint.py
  496. lib/python3.6/site-packages/rdkit/Chem/FeatMaps/FeatMapUtils.py
  497. lib/python3.6/site-packages/rdkit/Chem/FeatMaps/FeatMaps.py
  498. lib/python3.6/site-packages/rdkit/Chem/FeatMaps/__init__.py
  499. lib/python3.6/site-packages/rdkit/Chem/Features/FeatDirUtilsRD.py
  500. lib/python3.6/site-packages/rdkit/Chem/Features/ShowFeats.py
  501. lib/python3.6/site-packages/rdkit/Chem/Features/__init__.py
  502. lib/python3.6/site-packages/rdkit/Chem/FilterCatalog.py
  503. lib/python3.6/site-packages/rdkit/Chem/Fingerprints/ClusterMols.py
  504. lib/python3.6/site-packages/rdkit/Chem/Fingerprints/DbFpSupplier.py
  505. lib/python3.6/site-packages/rdkit/Chem/Fingerprints/FingerprintMols.py
  506. lib/python3.6/site-packages/rdkit/Chem/Fingerprints/MolSimilarity.py
  507. lib/python3.6/site-packages/rdkit/Chem/Fingerprints/SimilarityScreener.py
  508. lib/python3.6/site-packages/rdkit/Chem/Fingerprints/__init__.py
  509. lib/python3.6/site-packages/rdkit/Chem/Fraggle/FraggleSim.py
  510. lib/python3.6/site-packages/rdkit/Chem/Fraggle/__init__.py
  511. lib/python3.6/site-packages/rdkit/Chem/FragmentCatalog.py
  512. lib/python3.6/site-packages/rdkit/Chem/FragmentMatcher.py
  513. lib/python3.6/site-packages/rdkit/Chem/Fragments.py
  514. lib/python3.6/site-packages/rdkit/Chem/FunctionalGroups.py
  515. lib/python3.6/site-packages/rdkit/Chem/GraphDescriptors.py
  516. lib/python3.6/site-packages/rdkit/Chem/Graphs.py
  517. lib/python3.6/site-packages/rdkit/Chem/Lipinski.py
  518. lib/python3.6/site-packages/rdkit/Chem/MACCSkeys.py
  519. lib/python3.6/site-packages/rdkit/Chem/MCS.py
  520. lib/python3.6/site-packages/rdkit/Chem/MolCatalog.py
  521. lib/python3.6/site-packages/rdkit/Chem/MolDb/FingerprintUtils.py
  522. lib/python3.6/site-packages/rdkit/Chem/MolDb/Loader.py
  523. lib/python3.6/site-packages/rdkit/Chem/MolDb/Loader_orig.py
  524. lib/python3.6/site-packages/rdkit/Chem/MolDb/Loader_sa.py
  525. lib/python3.6/site-packages/rdkit/Chem/MolDb/__init__.py
  526. lib/python3.6/site-packages/rdkit/Chem/MolKey/InchiInfo.py
  527. lib/python3.6/site-packages/rdkit/Chem/MolKey/MolKey.py
  528. lib/python3.6/site-packages/rdkit/Chem/MolKey/__init__.py
  529. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/__init__.py
  530. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/charge.py
  531. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/errors.py
  532. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/fragment.py
  533. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/metal.py
  534. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/normalize.py
  535. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/rdMolStandardize.so
  536. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/resonance.py
  537. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/standardize.py
  538. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/tautomer.py
  539. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/utils.py
  540. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/validate.py
  541. lib/python3.6/site-packages/rdkit/Chem/MolStandardize/validations.py
  542. lib/python3.6/site-packages/rdkit/Chem/MolSurf.py
  543. lib/python3.6/site-packages/rdkit/Chem/PandasTools.py
  544. lib/python3.6/site-packages/rdkit/Chem/PeriodicTable.py
  545. lib/python3.6/site-packages/rdkit/Chem/Pharm2D/Generate.py
  546. lib/python3.6/site-packages/rdkit/Chem/Pharm2D/Gobbi_Pharm2D.py
  547. lib/python3.6/site-packages/rdkit/Chem/Pharm2D/LazyGenerator.py
  548. lib/python3.6/site-packages/rdkit/Chem/Pharm2D/Matcher.py
  549. lib/python3.6/site-packages/rdkit/Chem/Pharm2D/SigFactory.py
  550. lib/python3.6/site-packages/rdkit/Chem/Pharm2D/Utils.py
  551. lib/python3.6/site-packages/rdkit/Chem/Pharm2D/__init__.py
  552. lib/python3.6/site-packages/rdkit/Chem/Pharm3D/EmbedLib.py
  553. lib/python3.6/site-packages/rdkit/Chem/Pharm3D/ExcludedVolume.py
  554. lib/python3.6/site-packages/rdkit/Chem/Pharm3D/Pharmacophore.py
  555. lib/python3.6/site-packages/rdkit/Chem/Pharm3D/__init__.py
  556. lib/python3.6/site-packages/rdkit/Chem/PropertyMol.py
  557. lib/python3.6/site-packages/rdkit/Chem/PyMol.py
  558. lib/python3.6/site-packages/rdkit/Chem/QED.py
  559. lib/python3.6/site-packages/rdkit/Chem/Randomize.py
  560. lib/python3.6/site-packages/rdkit/Chem/Recap.py
  561. lib/python3.6/site-packages/rdkit/Chem/ReducedGraphs.py
  562. lib/python3.6/site-packages/rdkit/Chem/SATIS.py
  563. lib/python3.6/site-packages/rdkit/Chem/SaltRemover.py
  564. lib/python3.6/site-packages/rdkit/Chem/Scaffolds/MurckoScaffold.py
  565. lib/python3.6/site-packages/rdkit/Chem/Scaffolds/__init__.py
  566. lib/python3.6/site-packages/rdkit/Chem/ShowMols.py
  567. lib/python3.6/site-packages/rdkit/Chem/SimpleEnum/Enumerator.py
  568. lib/python3.6/site-packages/rdkit/Chem/SimpleEnum/__init__.py
  569. lib/python3.6/site-packages/rdkit/Chem/Subshape/BuilderUtils.py
  570. lib/python3.6/site-packages/rdkit/Chem/Subshape/SubshapeAligner.py
  571. lib/python3.6/site-packages/rdkit/Chem/Subshape/SubshapeBuilder.py
  572. lib/python3.6/site-packages/rdkit/Chem/Subshape/SubshapeObjects.py
  573. lib/python3.6/site-packages/rdkit/Chem/Subshape/__init__.py
  574. lib/python3.6/site-packages/rdkit/Chem/Subshape/testCombined.py
  575. lib/python3.6/site-packages/rdkit/Chem/Suppliers/DbMolSupplier.py
  576. lib/python3.6/site-packages/rdkit/Chem/Suppliers/MolSupplier.py
  577. lib/python3.6/site-packages/rdkit/Chem/Suppliers/__init__.py
  578. lib/python3.6/site-packages/rdkit/Chem/TemplateAlign.py
  579. lib/python3.6/site-packages/rdkit/Chem/TorsionFingerprints.py
  580. lib/python3.6/site-packages/rdkit/Chem/__init__.py
  581. lib/python3.6/site-packages/rdkit/Chem/fmcs/__init__.py
  582. lib/python3.6/site-packages/rdkit/Chem/fmcs/fmcs
  583. lib/python3.6/site-packages/rdkit/Chem/fmcs/fmcs.py
  584. lib/python3.6/site-packages/rdkit/Chem/inchi.py
  585. lib/python3.6/site-packages/rdkit/Chem/rdChemReactions.so
  586. lib/python3.6/site-packages/rdkit/Chem/rdChemicalFeatures.so
  587. lib/python3.6/site-packages/rdkit/Chem/rdCoordGen.so
  588. lib/python3.6/site-packages/rdkit/Chem/rdDepictor.so
  589. lib/python3.6/site-packages/rdkit/Chem/rdDistGeom.so
  590. lib/python3.6/site-packages/rdkit/Chem/rdFMCS.so
  591. lib/python3.6/site-packages/rdkit/Chem/rdFingerprintGenerator.so
  592. lib/python3.6/site-packages/rdkit/Chem/rdForceFieldHelpers.so
  593. lib/python3.6/site-packages/rdkit/Chem/rdMMPA.so
  594. lib/python3.6/site-packages/rdkit/Chem/rdMolAlign.so
  595. lib/python3.6/site-packages/rdkit/Chem/rdMolCatalog.so
  596. lib/python3.6/site-packages/rdkit/Chem/rdMolChemicalFeatures.so
  597. lib/python3.6/site-packages/rdkit/Chem/rdMolDescriptors.so
  598. lib/python3.6/site-packages/rdkit/Chem/rdMolHash.so
  599. lib/python3.6/site-packages/rdkit/Chem/rdMolInterchange.so
  600. lib/python3.6/site-packages/rdkit/Chem/rdMolTransforms.so
  601. lib/python3.6/site-packages/rdkit/Chem/rdPartialCharges.so
  602. lib/python3.6/site-packages/rdkit/Chem/rdRGroupDecomposition.so
  603. lib/python3.6/site-packages/rdkit/Chem/rdReducedGraphs.so
  604. lib/python3.6/site-packages/rdkit/Chem/rdSLNParse.so
  605. lib/python3.6/site-packages/rdkit/Chem/rdShapeHelpers.so
  606. lib/python3.6/site-packages/rdkit/Chem/rdStructChecker.so
  607. lib/python3.6/site-packages/rdkit/Chem/rdSubstructLibrary.so
  608. lib/python3.6/site-packages/rdkit/Chem/rdchem.so
  609. lib/python3.6/site-packages/rdkit/Chem/rdfiltercatalog.so
  610. lib/python3.6/site-packages/rdkit/Chem/rdfragcatalog.so
  611. lib/python3.6/site-packages/rdkit/Chem/rdmolfiles.so
  612. lib/python3.6/site-packages/rdkit/Chem/rdmolops.so
  613. lib/python3.6/site-packages/rdkit/Chem/rdqueries.so
  614. lib/python3.6/site-packages/rdkit/Chem/rdtrajectory.so
  615. lib/python3.6/site-packages/rdkit/DataManip/Metric/__init__.py
  616. lib/python3.6/site-packages/rdkit/DataManip/Metric/rdMetricMatrixCalc.so
  617. lib/python3.6/site-packages/rdkit/DataManip/__init__.py
  618. lib/python3.6/site-packages/rdkit/DataStructs/BitEnsemble.py
  619. lib/python3.6/site-packages/rdkit/DataStructs/BitEnsembleDb.py
  620. lib/python3.6/site-packages/rdkit/DataStructs/BitUtils.py
  621. lib/python3.6/site-packages/rdkit/DataStructs/HierarchyVis.py
  622. lib/python3.6/site-packages/rdkit/DataStructs/LazySignature.py
  623. lib/python3.6/site-packages/rdkit/DataStructs/TopNContainer.py
  624. lib/python3.6/site-packages/rdkit/DataStructs/VectCollection.py
  625. lib/python3.6/site-packages/rdkit/DataStructs/__init__.py
  626. lib/python3.6/site-packages/rdkit/DataStructs/cDataStructs.so
  627. lib/python3.6/site-packages/rdkit/Dbase/DbConnection.py
  628. lib/python3.6/site-packages/rdkit/Dbase/DbInfo.py
  629. lib/python3.6/site-packages/rdkit/Dbase/DbModule.py
  630. lib/python3.6/site-packages/rdkit/Dbase/DbReport.py
  631. lib/python3.6/site-packages/rdkit/Dbase/DbResultSet.py
  632. lib/python3.6/site-packages/rdkit/Dbase/DbUtils.py
  633. lib/python3.6/site-packages/rdkit/Dbase/StorageUtils.py
  634. lib/python3.6/site-packages/rdkit/Dbase/__init__.py
  635. lib/python3.6/site-packages/rdkit/DistanceGeometry/DistGeom.so
  636. lib/python3.6/site-packages/rdkit/DistanceGeometry/__init__.py
  637. lib/python3.6/site-packages/rdkit/ForceField/__init__.py
  638. lib/python3.6/site-packages/rdkit/ForceField/rdForceField.so
  639. lib/python3.6/site-packages/rdkit/Geometry/__init__.py
  640. lib/python3.6/site-packages/rdkit/Geometry/rdGeometry.so
  641. lib/python3.6/site-packages/rdkit/ML/AnalyzeComposite.py
  642. lib/python3.6/site-packages/rdkit/ML/BuildComposite.py
  643. lib/python3.6/site-packages/rdkit/ML/Cluster/Butina.py
  644. lib/python3.6/site-packages/rdkit/ML/Cluster/ClusterUtils.py
  645. lib/python3.6/site-packages/rdkit/ML/Cluster/ClusterVis.py
  646. lib/python3.6/site-packages/rdkit/ML/Cluster/Clustering.so
  647. lib/python3.6/site-packages/rdkit/ML/Cluster/Clusters.py
  648. lib/python3.6/site-packages/rdkit/ML/Cluster/Murtagh.py
  649. lib/python3.6/site-packages/rdkit/ML/Cluster/Resemblance.py
  650. lib/python3.6/site-packages/rdkit/ML/Cluster/Standardize.py
  651. lib/python3.6/site-packages/rdkit/ML/Cluster/__init__.py
  652. lib/python3.6/site-packages/rdkit/ML/Cluster/murtagh_test.py
  653. lib/python3.6/site-packages/rdkit/ML/Composite/AdjustComposite.py
  654. lib/python3.6/site-packages/rdkit/ML/Composite/BayesComposite.py
  655. lib/python3.6/site-packages/rdkit/ML/Composite/Composite.py
  656. lib/python3.6/site-packages/rdkit/ML/Composite/__init__.py
  657. lib/python3.6/site-packages/rdkit/ML/CompositeRun.py
  658. lib/python3.6/site-packages/rdkit/ML/Data/DataUtils.py
  659. lib/python3.6/site-packages/rdkit/ML/Data/FindQuantBounds.py
  660. lib/python3.6/site-packages/rdkit/ML/Data/MLData.py
  661. lib/python3.6/site-packages/rdkit/ML/Data/Quantize.py
  662. lib/python3.6/site-packages/rdkit/ML/Data/SplitData.py
  663. lib/python3.6/site-packages/rdkit/ML/Data/Stats.py
  664. lib/python3.6/site-packages/rdkit/ML/Data/Transforms.py
  665. lib/python3.6/site-packages/rdkit/ML/Data/__init__.py
  666. lib/python3.6/site-packages/rdkit/ML/Data/cQuantize.so
  667. lib/python3.6/site-packages/rdkit/ML/DecTree/BuildQuantTree.py
  668. lib/python3.6/site-packages/rdkit/ML/DecTree/BuildSigTree.py
  669. lib/python3.6/site-packages/rdkit/ML/DecTree/CrossValidate.py
  670. lib/python3.6/site-packages/rdkit/ML/DecTree/DecTree.py
  671. lib/python3.6/site-packages/rdkit/ML/DecTree/Forest.py
  672. lib/python3.6/site-packages/rdkit/ML/DecTree/ID3.py
  673. lib/python3.6/site-packages/rdkit/ML/DecTree/PruneTree.py
  674. lib/python3.6/site-packages/rdkit/ML/DecTree/QuantTree.py
  675. lib/python3.6/site-packages/rdkit/ML/DecTree/SigTree.py
  676. lib/python3.6/site-packages/rdkit/ML/DecTree/Tree.py
  677. lib/python3.6/site-packages/rdkit/ML/DecTree/TreeUtils.py
  678. lib/python3.6/site-packages/rdkit/ML/DecTree/TreeVis.py
  679. lib/python3.6/site-packages/rdkit/ML/DecTree/__init__.py
  680. lib/python3.6/site-packages/rdkit/ML/DecTree/randomtest.py
  681. lib/python3.6/site-packages/rdkit/ML/Descriptors/CompoundDescriptors.py
  682. lib/python3.6/site-packages/rdkit/ML/Descriptors/Descriptors.py
  683. lib/python3.6/site-packages/rdkit/ML/Descriptors/MoleculeDescriptors.py
  684. lib/python3.6/site-packages/rdkit/ML/Descriptors/Parser.py
  685. lib/python3.6/site-packages/rdkit/ML/Descriptors/__init__.py
  686. lib/python3.6/site-packages/rdkit/ML/EnrichPlot.py
  687. lib/python3.6/site-packages/rdkit/ML/GrowComposite.py
  688. lib/python3.6/site-packages/rdkit/ML/InfoTheory/BitClusterer.py
  689. lib/python3.6/site-packages/rdkit/ML/InfoTheory/BitRank.py
  690. lib/python3.6/site-packages/rdkit/ML/InfoTheory/__init__.py
  691. lib/python3.6/site-packages/rdkit/ML/InfoTheory/entropy.py
  692. lib/python3.6/site-packages/rdkit/ML/InfoTheory/rdInfoTheory.so
  693. lib/python3.6/site-packages/rdkit/ML/KNN/CrossValidate.py
  694. lib/python3.6/site-packages/rdkit/ML/KNN/DistFunctions.py
  695. lib/python3.6/site-packages/rdkit/ML/KNN/KNNClassificationModel.py
  696. lib/python3.6/site-packages/rdkit/ML/KNN/KNNModel.py
  697. lib/python3.6/site-packages/rdkit/ML/KNN/KNNRegressionModel.py
  698. lib/python3.6/site-packages/rdkit/ML/KNN/__init__.py
  699. lib/python3.6/site-packages/rdkit/ML/MLUtils/VoteImg.py
  700. lib/python3.6/site-packages/rdkit/ML/MLUtils/__init__.py
  701. lib/python3.6/site-packages/rdkit/ML/MatOps.py
  702. lib/python3.6/site-packages/rdkit/ML/ModelPackage/PackageUtils.py
  703. lib/python3.6/site-packages/rdkit/ML/ModelPackage/Packager.py
  704. lib/python3.6/site-packages/rdkit/ML/ModelPackage/__init__.py
  705. lib/python3.6/site-packages/rdkit/ML/NaiveBayes/ClassificationModel.py
  706. lib/python3.6/site-packages/rdkit/ML/NaiveBayes/CrossValidate.py
  707. lib/python3.6/site-packages/rdkit/ML/NaiveBayes/__init__.py
  708. lib/python3.6/site-packages/rdkit/ML/Neural/ActFuncs.py
  709. lib/python3.6/site-packages/rdkit/ML/Neural/CrossValidate.py
  710. lib/python3.6/site-packages/rdkit/ML/Neural/NetNode.py
  711. lib/python3.6/site-packages/rdkit/ML/Neural/Network.py
  712. lib/python3.6/site-packages/rdkit/ML/Neural/Trainers.py
  713. lib/python3.6/site-packages/rdkit/ML/Neural/__init__.py
  714. lib/python3.6/site-packages/rdkit/ML/Neural/architecture.txt
  715. lib/python3.6/site-packages/rdkit/ML/SLT/Risk.py
  716. lib/python3.6/site-packages/rdkit/ML/SLT/__init__.py
  717. lib/python3.6/site-packages/rdkit/ML/Scoring/Scoring.py
  718. lib/python3.6/site-packages/rdkit/ML/Scoring/__init__.py
  719. lib/python3.6/site-packages/rdkit/ML/ScreenComposite.py
  720. lib/python3.6/site-packages/rdkit/ML/__init__.py
  721. lib/python3.6/site-packages/rdkit/ML/files.py
  722. lib/python3.6/site-packages/rdkit/Numerics/__init__.py
  723. lib/python3.6/site-packages/rdkit/Numerics/rdAlignment.so
  724. lib/python3.6/site-packages/rdkit/RDConfig.py
  725. lib/python3.6/site-packages/rdkit/RDLogger.py
  726. lib/python3.6/site-packages/rdkit/RDPaths.py
  727. lib/python3.6/site-packages/rdkit/RDRandom.py
  728. lib/python3.6/site-packages/rdkit/SimDivFilters/SimilarityPickers.py
  729. lib/python3.6/site-packages/rdkit/SimDivFilters/__init__.py
  730. lib/python3.6/site-packages/rdkit/SimDivFilters/rdSimDivPickers.so
  731. lib/python3.6/site-packages/rdkit/TestRunner.py
  732. lib/python3.6/site-packages/rdkit/VLib/Filter.py
  733. lib/python3.6/site-packages/rdkit/VLib/Node.py
  734. lib/python3.6/site-packages/rdkit/VLib/NodeLib/DbMolSupply.py
  735. lib/python3.6/site-packages/rdkit/VLib/NodeLib/DbPickleSupplier.py
  736. lib/python3.6/site-packages/rdkit/VLib/NodeLib/SDSupply.py
  737. lib/python3.6/site-packages/rdkit/VLib/NodeLib/SmartsMolFilter.py
  738. lib/python3.6/site-packages/rdkit/VLib/NodeLib/SmartsRemover.py
  739. lib/python3.6/site-packages/rdkit/VLib/NodeLib/SmilesDupeFilter.py
  740. lib/python3.6/site-packages/rdkit/VLib/NodeLib/SmilesOutput.py
  741. lib/python3.6/site-packages/rdkit/VLib/NodeLib/SmilesSupply.py
  742. lib/python3.6/site-packages/rdkit/VLib/NodeLib/__init__.py
  743. lib/python3.6/site-packages/rdkit/VLib/NodeLib/demo.py
  744. lib/python3.6/site-packages/rdkit/VLib/Output.py
  745. lib/python3.6/site-packages/rdkit/VLib/Supply.py
  746. lib/python3.6/site-packages/rdkit/VLib/Transform.py
  747. lib/python3.6/site-packages/rdkit/VLib/__init__.py
  748. lib/python3.6/site-packages/rdkit/__init__.py
  749. lib/python3.6/site-packages/rdkit/_py2_pickle.py
  750. lib/python3.6/site-packages/rdkit/rdBase.so
  751. lib/python3.6/site-packages/rdkit/six.py
  752. lib/python3.6/site-packages/rdkit/sping/PDF/__init__.py
  753. lib/python3.6/site-packages/rdkit/sping/PDF/pdfdoc.py
  754. lib/python3.6/site-packages/rdkit/sping/PDF/pdfgen.py
  755. lib/python3.6/site-packages/rdkit/sping/PDF/pdfgeom.py
  756. lib/python3.6/site-packages/rdkit/sping/PDF/pdfmetrics.py
  757. lib/python3.6/site-packages/rdkit/sping/PDF/pdfutils.py
  758. lib/python3.6/site-packages/rdkit/sping/PDF/pidPDF.py
  759. lib/python3.6/site-packages/rdkit/sping/PIL/__init__.py
  760. lib/python3.6/site-packages/rdkit/sping/PIL/pidPIL.py
  761. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-10.pbm
  762. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-10.pil
  763. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-12.pbm
  764. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-12.pil
  765. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-14.pbm
  766. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-14.pil
  767. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-18.pbm
  768. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-18.pil
  769. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-24.pbm
  770. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-24.pil
  771. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-8.pbm
  772. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-8.pil
  773. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-8.pil.1
  774. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-bold-10.pbm
  775. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-bold-10.pil
  776. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-bold-12.pbm
  777. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-bold-12.pil
  778. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-bold-14.pbm
  779. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-bold-14.pil
  780. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-bold-18.pbm
  781. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-bold-18.pil
  782. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-bold-24.pbm
  783. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-bold-24.pil
  784. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-bold-8.pbm
  785. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/courier-bold-8.pil
  786. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-10.pbm
  787. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-10.pil
  788. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-12.pbm
  789. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-12.pil
  790. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-14.pbm
  791. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-14.pil
  792. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-18.pbm
  793. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-18.pil
  794. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-24.pbm
  795. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-24.pil
  796. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-8.pbm
  797. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-8.pil
  798. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-bold-10.pbm
  799. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-bold-10.pil
  800. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-bold-12.pbm
  801. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-bold-12.pil
  802. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-bold-14.pbm
  803. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-bold-14.pil
  804. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-bold-18.pbm
  805. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-bold-18.pil
  806. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-bold-24.pbm
  807. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-bold-24.pil
  808. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-bold-8.pbm
  809. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/helvetica-bold-8.pil
  810. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/metrics.dat
  811. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/removemedium.py
  812. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/symbol-10.pbm
  813. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/symbol-10.pil
  814. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/symbol-12.pbm
  815. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/symbol-12.pil
  816. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/symbol-14.pbm
  817. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/symbol-14.pil
  818. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/symbol-18.pbm
  819. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/symbol-18.pil
  820. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/symbol-24.pbm
  821. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/symbol-24.pil
  822. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/symbol-8.pbm
  823. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/symbol-8.pil
  824. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-10.pbm
  825. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-10.pil
  826. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-12.pbm
  827. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-12.pil
  828. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-14.pbm
  829. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-14.pil
  830. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-18.pbm
  831. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-18.pil
  832. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-24.pbm
  833. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-24.pil
  834. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-8.pbm
  835. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-8.pil
  836. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-bold-10.pbm
  837. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-bold-10.pil
  838. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-bold-12.pbm
  839. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-bold-12.pil
  840. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-bold-14.pbm
  841. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-bold-14.pil
  842. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-bold-18.pbm
  843. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-bold-18.pil
  844. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-bold-24.pbm
  845. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-bold-24.pil
  846. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-bold-8.pbm
  847. lib/python3.6/site-packages/rdkit/sping/PIL/pilfonts/times-bold-8.pil
  848. lib/python3.6/site-packages/rdkit/sping/PS/__init__.py
  849. lib/python3.6/site-packages/rdkit/sping/PS/fontinfo.py
  850. lib/python3.6/site-packages/rdkit/sping/PS/latin1MetricsCache.py
  851. lib/python3.6/site-packages/rdkit/sping/PS/pidPS.py
  852. lib/python3.6/site-packages/rdkit/sping/PS/psmetrics.py
  853. lib/python3.6/site-packages/rdkit/sping/Pyart/Fontmapping.py
  854. lib/python3.6/site-packages/rdkit/sping/Pyart/__init__.py
  855. lib/python3.6/site-packages/rdkit/sping/Pyart/pidPyart.py
  856. lib/python3.6/site-packages/rdkit/sping/Qt/__init__.py
  857. lib/python3.6/site-packages/rdkit/sping/Qt/pidQt.py
  858. lib/python3.6/site-packages/rdkit/sping/Qt/pidQt4.py
  859. lib/python3.6/site-packages/rdkit/sping/README
  860. lib/python3.6/site-packages/rdkit/sping/ReportLab/__init__.py
  861. lib/python3.6/site-packages/rdkit/sping/ReportLab/pidReportLab.py
  862. lib/python3.6/site-packages/rdkit/sping/SVG/__init__.py
  863. lib/python3.6/site-packages/rdkit/sping/SVG/pidSVG.py
  864. lib/python3.6/site-packages/rdkit/sping/TK/__init__.py
  865. lib/python3.6/site-packages/rdkit/sping/TK/pidTK.py
  866. lib/python3.6/site-packages/rdkit/sping/WX/__init__.py
  867. lib/python3.6/site-packages/rdkit/sping/WX/pidWX.py
  868. lib/python3.6/site-packages/rdkit/sping/WX/pidWxDc.py
  869. lib/python3.6/site-packages/rdkit/sping/__init__.py
  870. lib/python3.6/site-packages/rdkit/sping/colors.py
  871. lib/python3.6/site-packages/rdkit/sping/examples/formatted-strings.py
  872. lib/python3.6/site-packages/rdkit/sping/examples/tkCanvas-with-scrollbars.py
  873. lib/python3.6/site-packages/rdkit/sping/examples/tkCanvasPIL-with-scrollbars.py
  874. lib/python3.6/site-packages/rdkit/sping/pagesizes.py
  875. lib/python3.6/site-packages/rdkit/sping/patches/Imaging-1.1-fixplugin-path
  876. lib/python3.6/site-packages/rdkit/sping/patches/Imaging-1.1.1.diff
  877. lib/python3.6/site-packages/rdkit/sping/pid.py
  878. lib/python3.6/site-packages/rdkit/sping/stringformat.py
  879. lib/python3.6/site-packages/rdkit/sping/tests/__init__.py
  880. lib/python3.6/site-packages/rdkit/sping/tests/pidtest.py
  881. lib/python3.6/site-packages/rdkit/sping/tests/pstests.py
  882. lib/python3.6/site-packages/rdkit/sping/tests/testallps.py
  883. lib/python3.6/site-packages/rdkit/sping/util/HTMLPiddler.py
  884. lib/python3.6/site-packages/rdkit/sping/util/__init__.py
  885. lib/python3.6/site-packages/rdkit/sping/utils.py
  886. lib/python3.6/site-packages/rdkit/utils/12h.gif
  887. lib/python3.6/site-packages/rdkit/utils/__init__.py
  888. lib/python3.6/site-packages/rdkit/utils/cactvs.py
  889. lib/python3.6/site-packages/rdkit/utils/chemdraw.py
  890. lib/python3.6/site-packages/rdkit/utils/chemdraw_qax.py
  891. lib/python3.6/site-packages/rdkit/utils/chemutils.py
  892. lib/python3.6/site-packages/rdkit/utils/comhack.py
  893. lib/python3.6/site-packages/rdkit/utils/fileutils.py
  894. lib/python3.6/site-packages/rdkit/utils/listutils.py
  895. lib/python3.6/site-packages/rdkit/utils/retest.txt
  896. lib/python3.6/site-packages/rdkit/utils/spiral.py
  897. lib/python3.6/site-packages/rdkit/utils/test1.gif
  898. lib/python3.6/site-packages/rdkit/utils/test2.gif
  899. lib/python3.6/site-packages/rdkit/utils/test3.gif
  900. share/RDKit/Contrib/AtomAtomSimilarity/AtomAtomPathSimilarity.py
  901. share/RDKit/Contrib/CMakeLists.txt
  902. share/RDKit/Contrib/ChiralPairs/ChiralDescriptors.py
  903. share/RDKit/Contrib/ChiralPairs/README.txt
  904. share/RDKit/Contrib/ConformerParser/CMakeLists.txt
  905. share/RDKit/Contrib/ConformerParser/ConformerParser.cpp
  906. share/RDKit/Contrib/ConformerParser/ConformerParser.h
  907. share/RDKit/Contrib/ConformerParser/Wrap/CMakeLists.txt
  908. share/RDKit/Contrib/ConformerParser/Wrap/rdConformerParser.cpp
  909. share/RDKit/Contrib/ConformerParser/Wrap/testConformerParser.py
  910. share/RDKit/Contrib/ConformerParser/Wrap/test_list.py
  911. share/RDKit/Contrib/ConformerParser/test.cpp
  912. share/RDKit/Contrib/ConformerParser/test_list.py
  913. share/RDKit/Contrib/Fastcluster/README.md
  914. share/RDKit/Contrib/Fastcluster/cdk2.smi
  915. share/RDKit/Contrib/Fastcluster/centroid.tsv
  916. share/RDKit/Contrib/Fastcluster/clustered.tsv
  917. share/RDKit/Contrib/Fastcluster/clustered_parse.tsv
  918. share/RDKit/Contrib/Fastcluster/fastcluster.py
  919. share/RDKit/Contrib/Fastcluster/fp.tsv
  920. share/RDKit/Contrib/Fastcluster/testdata/cdk2.sdf
  921. share/RDKit/Contrib/Fastcluster/testdata/converted.smi
  922. share/RDKit/Contrib/Fastcluster/testdata/sdf2smi.py
  923. share/RDKit/Contrib/Glare/README.txt
  924. share/RDKit/Contrib/Glare/glare.py
  925. share/RDKit/Contrib/IFG/README
  926. share/RDKit/Contrib/IFG/ifg.py
  927. share/RDKit/Contrib/LEF/AddLabels.py
  928. share/RDKit/Contrib/LEF/ClusterFps.py
  929. share/RDKit/Contrib/LEF/CreateFps.py
  930. share/RDKit/Contrib/LEF/DistancePlot.py
  931. share/RDKit/Contrib/LEF/DistancePredict.py
  932. share/RDKit/Contrib/LEF/README.txt
  933. share/RDKit/Contrib/M_Kossner/BaseFeatures_DIP2_NoMicrospecies.fdef
  934. share/RDKit/Contrib/M_Kossner/Frames.py
  935. share/RDKit/Contrib/M_Kossner/README
  936. share/RDKit/Contrib/MolVS/molvs_cli.py
  937. share/RDKit/Contrib/NP_Score/README
  938. share/RDKit/Contrib/NP_Score/npscorer.py
  939. share/RDKit/Contrib/NP_Score/publicnp.model.gz
  940. share/RDKit/Contrib/PBF/Makefile
  941. share/RDKit/Contrib/PBF/PBFRDKit.cpp
  942. share/RDKit/Contrib/PBF/PBFRDKit.h
  943. share/RDKit/Contrib/PBF/README
  944. share/RDKit/Contrib/PBF/demo.cpp
  945. share/RDKit/Contrib/PBF/pbf.py
  946. share/RDKit/Contrib/PBF/testData/egfr.out
  947. share/RDKit/Contrib/PBF/testData/egfr.sdf
  948. share/RDKit/Contrib/RxnRoleAssignment/README.txt
  949. share/RDKit/Contrib/RxnRoleAssignment/__init__.py
  950. share/RDKit/Contrib/RxnRoleAssignment/identifyReactants.py
  951. share/RDKit/Contrib/RxnRoleAssignment/utils.py
  952. share/RDKit/Contrib/SA_Score/README
  953. share/RDKit/Contrib/SA_Score/UnitTestSAScore.py
  954. share/RDKit/Contrib/SA_Score/data/zim.100.txt
  955. share/RDKit/Contrib/SA_Score/fpscores.pkl.gz
  956. share/RDKit/Contrib/SA_Score/sascorer.py
  957. share/RDKit/Contrib/fraggle/atomcontrib.py
  958. share/RDKit/Contrib/fraggle/cxn_tversky.py
  959. share/RDKit/Contrib/fraggle/data/ChEMBL_11265_actives.smi
  960. share/RDKit/Contrib/fraggle/data/final_fraggle_results.csv
  961. share/RDKit/Contrib/fraggle/data/fragmentation_tversky_out
  962. share/RDKit/Contrib/fraggle/data/query.smi
  963. share/RDKit/Contrib/fraggle/data/query_fragmentation.csv
  964. share/RDKit/Contrib/fraggle/fraggle.py
  965. share/RDKit/Contrib/fraggle/rdkit_tversky.py
  966. share/RDKit/Contrib/fraggle/readme.txt
  967. share/RDKit/Contrib/mmpa/README.txt
  968. share/RDKit/Contrib/mmpa/cansmirk.py
  969. share/RDKit/Contrib/mmpa/create_mmp_db.py
  970. share/RDKit/Contrib/mmpa/data/sample.smi
  971. share/RDKit/Contrib/mmpa/data/sample_cansmirks.txt
  972. share/RDKit/Contrib/mmpa/data/sample_db_input_smi.txt
  973. share/RDKit/Contrib/mmpa/data/sample_db_input_subs.txt
  974. share/RDKit/Contrib/mmpa/data/sample_db_input_subs_smarts.txt
  975. share/RDKit/Contrib/mmpa/data/sample_db_input_trans.txt
  976. share/RDKit/Contrib/mmpa/data/sample_db_input_trans_smarts.txt
  977. share/RDKit/Contrib/mmpa/data/sample_db_search_smi_output.txt
  978. share/RDKit/Contrib/mmpa/data/sample_db_search_subs_output.txt
  979. share/RDKit/Contrib/mmpa/data/sample_db_search_subs_smart_output.txt
  980. share/RDKit/Contrib/mmpa/data/sample_db_search_trans_output.txt
  981. share/RDKit/Contrib/mmpa/data/sample_db_search_trans_smarts_output.txt
  982. share/RDKit/Contrib/mmpa/data/sample_fragmented.txt
  983. share/RDKit/Contrib/mmpa/data/sample_mmps_default.csv
  984. share/RDKit/Contrib/mmpa/data/sample_mmps_maxheavy.csv
  985. share/RDKit/Contrib/mmpa/data/sample_mmps_maxratio.csv
  986. share/RDKit/Contrib/mmpa/data/sample_mmps_sym.csv
  987. share/RDKit/Contrib/mmpa/data/sample_mmps_sym_maxheavy.csv
  988. share/RDKit/Contrib/mmpa/data/sample_mol_trans_output.txt
  989. share/RDKit/Contrib/mmpa/data/sample_smiles_mol_trans.smi
  990. share/RDKit/Contrib/mmpa/data/sample_smirks.txt
  991. share/RDKit/Contrib/mmpa/data/sample_smirks_mol_trans.txt
  992. share/RDKit/Contrib/mmpa/data/sample_transfroms.txt
  993. share/RDKit/Contrib/mmpa/data/simple.smi
  994. share/RDKit/Contrib/mmpa/indexing.py
  995. share/RDKit/Contrib/mmpa/mol_transform.py
  996. share/RDKit/Contrib/mmpa/rfrag.py
  997. share/RDKit/Contrib/mmpa/search_mmp_db.py
  998. share/RDKit/Contrib/mmpa/test_list.py
  999. share/RDKit/Contrib/mmpa/test_rfrag.py
  1000. share/RDKit/Contrib/pzc/p_con.html
  1001. share/RDKit/Contrib/pzc/p_con.py
  1002. share/RDKit/Contrib/pzc/readme.md
  1003. share/RDKit/Data/BaseFeatures.fdef
  1004. share/RDKit/Data/Crippen.txt
  1005. share/RDKit/Data/DTDs/RD_Dataset.dtd
  1006. share/RDKit/Data/DTDs/RD_Model.dtd
  1007. share/RDKit/Data/DTDs/validate.py
  1008. share/RDKit/Data/FragmentDescriptors.csv
  1009. share/RDKit/Data/FunctionalGroups.txt
  1010. share/RDKit/Data/Functional_Group_Hierarchy.txt
  1011. share/RDKit/Data/MolStandardize/acid_base_pairs.txt
  1012. share/RDKit/Data/MolStandardize/acid_base_pairs2.txt
  1013. share/RDKit/Data/MolStandardize/fragmentPatterns.txt
  1014. share/RDKit/Data/MolStandardize/normalizations.txt
  1015. share/RDKit/Data/MolStandardize/tautomerTransforms.in
  1016. share/RDKit/Data/NCI/first_200.props.sdf
  1017. share/RDKit/Data/NCI/first_200.tpsa.csv
  1018. share/RDKit/Data/NCI/first_5K.smi
  1019. share/RDKit/Data/NCI/first_5k.tpsa.csv
  1020. share/RDKit/Data/Pains/README.md
  1021. share/RDKit/Data/Pains/test_data/run_tests.py
  1022. share/RDKit/Data/Pains/test_data/test_set3.txt
  1023. share/RDKit/Data/Pains/test_data/wehi_mols.csv
  1024. share/RDKit/Data/Pains/wehi_pains.csv
  1025. share/RDKit/Data/RDData.sqlt
  1026. share/RDKit/Data/RDTests.sqlt
  1027. share/RDKit/Data/Salts.txt
  1028. share/RDKit/Data/SmartsLib/RLewis_smarts.txt
  1029. share/RDKit/Data/SmartsLib/patty_rules.txt
  1030. share/RDKit/Data/SmartsLib/tests/bench2.py
  1031. share/RDKit/Data/SmartsLib/tests/fps.1000.counts.pkl.gz
  1032. share/RDKit/Data/SmartsLib/tests/mols.1000.pkl.gz
  1033. share/RDKit/Data/rddata.sql
  1034. share/RDKit/Data/struchk/checkfgs.chk
  1035. share/RDKit/Data/struchk/checkfgs.opt
  1036. share/RDKit/Data/struchk/checkfgs.trn
  1037. share/RDKit/Data/templates.mae
  1038. share/RDKit/Projects/DbCLI/CreateDb.py
  1039. share/RDKit/Projects/DbCLI/SearchDb.py
  1040. share/RDKit/Projects/DbCLI/TestDbCLI.py
  1041. share/RDKit/Projects/DbCLI/moe_like.dsc
  1042. share/RDKit/Projects/DbCLI/testData/README
  1043. share/RDKit/Projects/DbCLI/testData/bzr.2.smi
  1044. share/RDKit/Projects/DbCLI/testData/bzr.sdf
  1045. share/RDKit/Projects/DbCLI/testData/bzr.smi
  1046. share/RDKit/Projects/DbCLI/testData/bzr_q1.mol
  1047. share/RDKit/Projects/DbCLI/testData/pubchem.200.sdf
  1048. share/RDKit/README
  1049. share/RDKit/Scripts/FeatFinderCLI.py
  1050. share/RDKit/Scripts/PythonFormat.py
  1051. share/RDKit/Scripts/README.md
  1052. share/RDKit/Scripts/create_deb_packages.sh
  1053. share/RDKit/license.txt
  1054. @postexec /usr/sbin/service ldconfig restart > /dev/null
  1055. @postunexec /usr/sbin/service ldconfig restart > /dev/null
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. py36-numpy>0 : math/py-numpy@py36
  5. bison : devel/bison
  6. cmake : devel/cmake
  7. ninja : devel/ninja
  8. eigen3.pc : math/eigen3
  9. python3.6 : lang/python36
Runtime dependencies:
  1. py36-numpy>0 : math/py-numpy@py36
  2. py36-matplotlib>0 : math/py-matplotlib@py36
  3. py36-pillow>0 : graphics/py-pillow@py36
  4. py36-reportlab>0 : print/py-reportlab@py36
  5. python3.6 : lang/python36
Library dependencies:
  1. libboost_system.so : devel/boost-libs
  2. libboost_python36.so : devel/boost-python-libs@py36
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: 20

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
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: 20

Login
User Login
Create account

Servers and bandwidth provided by
New York Internet, iXsystems, and RootBSD

This site
What is FreshPorts?
About the authors
Issues
FAQ
How big is it?
The latest upgrade!
Privacy
Forums
Blog
Contact

Search
Enter Keywords:
 
more...

Latest Vulnerabilities
gcpioNov 15
libmadNov 13
chromiumNov 12
wordpressNov 12
wordpressNov 12
wordpressNov 12
wordpressNov 12
wordpressNov 12
nexus2-ossNov 07
php71Nov 06
php72Nov 06
php73Nov 06
php74Nov 06
fileNov 02
mariadb101-serverNov 02

8 vulnerabilities affecting 170 ports have been reported in the past 14 days

* - modified, not new

All vulnerabilities

Last updated:
2019-11-15 22:48:54


Ports
Home
Categories
Deleted ports
Sanity Test Failures
Newsfeeds

Statistics
Graphs
NEW Graphs (Javascript)
Traffic

Calculated hourly:
Port count 38066
Broken 778
Deprecated 95
Ignore 1048
Forbidden 3
Restricted 156
No CDROM 72
Vulnerable 33
Expired 7
Set to expire 65
Interactive 0
new 24 hours 4
new 48 hours10
new 7 days35
new fortnight60
new month124

Servers and bandwidth provided by
New York Internet, iXsystems, and RootBSD
Valid HTML, CSS, and RSS.
Copyright © 2000-2019 Dan Langille. All rights reserved.