Searched defs:isomericSmiles (Results 1 – 9 of 9) sorted by relevance
| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FileParsers/ |
| H A D | SmilesWriter.cpp | 28 bool isomericSmiles, bool kekuleSmiles) { in SmilesWriter()
49 bool takeOwnership, bool isomericSmiles, in SmilesWriter()
63 bool isomericSmiles, bool kekuleSmiles) { in init()
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| H A D | testMolWriter.cpp | 86 bool takeOwnership = false, includeHeader = false, isomericSmiles = false; in testSmilesWriter2() local
105 bool takeOwnership = false, includeHeader = false, isomericSmiles = true; in testSmilesWriter2() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/ |
| H A D | SmilesWriter.cpp | 30 bool isomericSmiles = true, in getSmilesWriter()
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| H A D | Atom.cpp | 103 bool isomericSmiles) { in AtomGetSmarts()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/ |
| H A D | PandasTools.py | 453 isomericSmiles=True, smilesName=None, embedProps=False, removeHs=True, argument
574 def SaveSMILESFromFrame(frame, outFile, molCol='ROMol', NamesCol='', isomericSmiles=False): argument
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SmilesParse/ |
| H A D | catch_tests.cpp | 647 bool isomericSmiles = true; variable
671 bool isomericSmiles = true; variable
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| H A D | SmilesWrite.cpp | 42 bool allHsExplicit, bool isomericSmiles) { in GetAtomSmiles()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolDraw2D/ |
| H A D | MolDraw2DSVG.cpp | 342 bool doKekule = false, allHsExplicit = true, isomericSmiles = true; in addMoleculeMetadata() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/ |
| H A D | testReaction.cpp | 5829 const bool isomericSmiles = true; in test60RunSingleReactant() local
5855 const bool isomericSmiles = true; in test60RunSingleReactant() local
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