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rdkit 202009.4-1
  • links: PTS, VCS
  • area: main
  • in suites: bullseye
  • size: 129,624 kB
  • sloc: cpp: 288,030; python: 75,571; java: 6,999; ansic: 5,481; sql: 1,968; yacc: 1,842; lex: 1,254; makefile: 572; javascript: 461; xml: 229; fortran: 183; sh: 134; cs: 93

Folder: Chem

d .. (parent)
d d rwxr-xr-x 4,096 AtomPairs
d d rwxr-xr-x 4,096 ChemUtils
d d rwxr-xr-x 4,096 Draw
d d rwxr-xr-x 4,096 EState
d d rwxr-xr-x 4,096 FeatMaps
d d rwxr-xr-x 118 Features
d d rwxr-xr-x 4,096 Fingerprints
d d rwxr-xr-x 108 Fraggle
d d rwxr-xr-x 130 MolDb
d d rwxr-xr-x 146 MolKey
d d rwxr-xr-x 4,096 MolStandardize
d d rwxr-xr-x 4,096 Pharm2D
d d rwxr-xr-x 4,096 Pharm3D
d d rwxr-xr-x 151 Scaffolds
d d rwxr-xr-x 131 SimpleEnum
d d rwxr-xr-x 4,096 Subshape
d d rwxr-xr-x 4,096 Suppliers
d d rwxr-xr-x 65 fmcs
d d rwxr-xr-x 4,096 test_data
- - rw-r--r-- 15,731 AllChem.py
- - rw-r--r-- 35,663 BRICS.py
- - rwxr-xr-x 20,973 BuildFragmentCatalog.py
- - rw-r--r-- 719 ChemicalFeatures.py
- - rw-r--r-- 363 ChemicalForceFields.py
- - rwxr-xr-x 6,112 Crippen.py
- - rw-r--r-- 12,125 DSViewer.py
- - rwxr-xr-x 7,881 Descriptors.py
- - rw-r--r-- 5,880 Descriptors3D.py
- - rw-r--r-- 12,070 EnumerateHeterocycles.py
- - rw-r--r-- 13,527 EnumerateStereoisomers.py
- - rw-r--r-- 498 FastSDMolSupplier.py
- - rw-r--r-- 3,328 FeatFinderCLI.py
- - rw-r--r-- 2,162 FilterCatalog.py
- - rw-r--r-- 2,420 FragmentCatalog.py
- - rwxr-xr-x 2,268 FragmentMatcher.py
- - rw-r--r-- 1,619 Fragments.py
- - rw-r--r-- 5,470 FunctionalGroups.py
- - rw-r--r-- 20,296 GraphDescriptors.py
- - rw-r--r-- 1,365 Graphs.py
- - rw-r--r-- 4,135 Lipinski.py
- - rwxr-xr-x 11,752 MACCSkeys.py
- - rwxr-xr-x 17,305 MCS.py
- - rw-r--r-- 84 MolCatalog.py
- - rwxr-xr-x 14,675 MolSurf.py
- - rw-r--r-- 29,701 PandasTools.py
- - rw-r--r-- 3,261 PropertyMol.py
- - rw-r--r-- 8,405 PyMol.py
- - rw-r--r-- 11,697 QED.py
- - rw-r--r-- 1,788 Randomize.py
- - rwxr-xr-x 24,160 Recap.py
- - rw-r--r-- 562 ReducedGraphs.py
- - rw-r--r-- 2,807 SATIS.py
- - rw-r--r-- 10,606 SaltRemover.py
- - rw-r--r-- 931 ShowMols.py
- - rw-r--r-- 3,288 TemplateAlign.py
- - rw-r--r-- 24,314 TorsionFingerprints.py
- - rw-r--r-- 9,226 UnitTestCatalog.py
- - rwxr-xr-x 6,235 UnitTestChem.py
- - rwxr-xr-x 1,868 UnitTestChemAtom.py
- - rwxr-xr-x 1,738 UnitTestChemBond.py
- - rwxr-xr-x 1,356 UnitTestChemSmarts.py
- - rwxr-xr-x 5,922 UnitTestChemv2.py
- - rw-r--r-- 5,648 UnitTestCrippen.py
- - rw-r--r-- 6,950 UnitTestDescriptors.py
- - rwxr-xr-x 1,618 UnitTestDocTestsChem.py
- - rw-r--r-- 13,187 UnitTestEnumerateHeterocycles.py
- - rw-r--r-- 2,752 UnitTestFeatFinderCLI.py
- - rwxr-xr-x 8,292 UnitTestFragmentDescriptors.py
- - rw-r--r-- 6,363 UnitTestFunctionalGroups.py
- - rwxr-xr-x 22,051 UnitTestGraphDescriptors_2.py
- - rwxr-xr-x 12,581 UnitTestInchi.py
- - rwxr-xr-x 6,292 UnitTestLipinski.py
- - rw-r--r-- 11,100 UnitTestMCS.py
- - rwxr-xr-x 18,761 UnitTestMol3D.py
- - rwxr-xr-x 3,793 UnitTestOldBugs.py
- - rw-r--r-- 13,642 UnitTestPandasTools.py
- - rwxr-xr-x 4,461 UnitTestQED.py
- - rwxr-xr-x 1,321 UnitTestSATIS.py
- - rw-r--r-- 2,873 UnitTestSaltRemover.py
- - rwxr-xr-x 8,714 UnitTestSmiles.py
- - rwxr-xr-x 3,021 UnitTestSuppliers.py
- - rwxr-xr-x 8,907 UnitTestSurf.py
- - rwxr-xr-x 5,579 __init__.py
- - rwxr-xr-x 2,676 test_list.py