Home
last modified time | relevance | path

Searched refs:asSmiles (Results 1 – 6 of 6) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/RGroupDecomposition/Wrap/
H A Dtest_rgroups.py143 columns3, unmatched = RGroupDecompose([core], mols, asRows=False, asSmiles=True)
191 self.assertEqual(rg.GetRGroupsAsColumns(asSmiles=True), {
205 self.assertEqual(rg.GetRGroupsAsColumns(asSmiles=True), {
252 groups, unmatched = RGroupDecompose(scaffolds, mols, asSmiles=True, asRows=True)
406 self.assertEqual(RGroupDecompose(sma, [m], asSmiles=True),
420 rows = decomp.GetRGroupsAsRows(asSmiles=True)
422 items = decomp.GetRGroupsAsColumns(asSmiles=True)
597 res = rgd.GetRGroupsAsColumns(asSmiles=True)
606 res = rgd.GetRGroupsAsColumns(asSmiles=True)
616 res = rgd.GetRGroupsAsColumns(asSmiles=True)
[all …]
H A DrdRGroupComposition.cpp102 python::list GetRGroupsAsRows(bool asSmiles = false) { in GetRGroupsAsRows() argument
109 if (asSmiles) { in GetRGroupsAsRows()
120 python::dict GetRGroupsAsColumn(bool asSmiles = false) { in GetRGroupsAsColumn() argument
130 if (asSmiles) { in GetRGroupsAsColumn()
143 bool asSmiles = false, bool asRows = true, in RGroupDecomp() argument
166 return make_tuple(decomp.GetRGroupsAsRows(asSmiles), unmatched); in RGroupDecomp()
168 return make_tuple(decomp.GetRGroupsAsColumn(asSmiles), unmatched); in RGroupDecomp()
/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/
H A DUnitTestPandasTools.py192 groups, _ = rdRGroupDecomposition.RGroupDecompose([scaffold], mols, asSmiles=True, asRows=False)
198 groups, _ = rdRGroupDecomposition.RGroupDecompose([scaffold], mols, asSmiles=False,
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/RGroupDecomposition/test_data/
H A Drgd_testing.ipynb103 "res,_ = rdRGroupDecomposition.RGroupDecompose([ms[0]],ms[1:],asSmiles=True)\n",
139 "res,_ = rdRGroupDecomposition.RGroupDecompose([ms[0]],ms[1:],asSmiles=True,options=ps)\n",
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolDraw2D/
H A Dcatch_tests.cpp2742 bool asSmiles = true; variable
2744 RxnSmartsToChemicalReaction("c1ccccc1>>c1ncccc1", nullptr, asSmiles)};
/dports/science/rdkit/rdkit-Release_2021_03_5/Docs/Book/
H A DGettingStartedInPython.rst2863 >>> res,unmatched = rdRGD.RGroupDecompose([core],ms,asSmiles=True)
2883 >>> res,unmatched = rdRGD.RGroupDecompose([core],ms,asSmiles=True,asRows=False)
2899 >>> res,unmatched = rdRGD.RGroupDecompose([core2],ms,asSmiles=True)