| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SmilesParse/ |
| H A D | SmilesWrite.h | 41 bool doKekule = false,
56 const Bond *bond, int atomToLeftIdx = -1, bool doKekule = false,
78 const ROMol &mol, bool doIsomericSmiles = true, bool doKekule = false,
97 bool doIsomericSmiles = true, bool doKekule = false,
130 bool doIsomericSmiles = true, bool doKekule = false, int rootedAtAtom = -1,
149 const ROMol &mol, bool doIsomericSmiles = true, bool doKekule = false,
183 bool doIsomericSmiles = true, bool doKekule = false, int rootedAtAtom = -1,
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| H A D | catch_tests.cpp | 69 bool doKekule = false, allBondsExplicit = false; variable
79 bool doKekule = false, allBondsExplicit = false; variable
95 bool doKekule = false, allBondsExplicit = false; variable
825 bool doKekule = true; variable
832 bool doKekule = true; variable
833 CHECK(MolToSmiles(*m, doIsomeric, doKekule) == "C1=CNC=C1");
842 bool doKekule = false; variable
845 CHECK(MolToSmiles(tm, doIsomeric, doKekule) == "c1ccnc1");
847 doKekule = true;
873 bool doKekule = true; variable
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| H A D | SmilesWrite.cpp | 41 std::string GetAtomSmiles(const Atom *atom, bool doKekule, const Bond *bondIn, in GetAtomSmiles() argument
184 if (!doKekule && (bond->getBondType() == Bond::SINGLE || in GetBondSmiles()
294 const UINT_VECT &ranks, bool doKekule, bool canonical, in FragmentSmilesConstruct() argument
309 if (doKekule) { in FragmentSmilesConstruct()
343 res << GetAtomSmiles(mSE.obj.atom, doKekule, bond, allHsExplicit, in FragmentSmilesConstruct()
518 *tmol, nextAtomIdx, colors, ranks, doKekule, canonical, in MolToSmiles()
572 bool doKekule, int rootedAtAtom, bool canonical, in MolToCXSmiles() argument
575 auto res = MolToSmiles(mol, doIsomericSmiles, doKekule, rootedAtAtom, in MolToCXSmiles()
588 bool doIsomericSmiles, bool doKekule, bool allBondsExplicit, in MolToRandomSmilesVect() argument
610 bool doIsomericSmiles, bool doKekule, in MolFragmentToSmiles() argument
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| H A D | test.cpp | 3942 bool doKekule = false; in testGithub1219() local
3945 std::string csmi = MolToSmiles(*m, doIsomericSmiles, doKekule, rootedAtAtom, in testGithub1219()
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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
344 << SmilesWrite::GetAtomSmiles(atom, doKekule, nullptr, allHsExplicit, in addMoleculeMetadata()
372 bool doKekule = false, allBondsExplicit = true; in addMoleculeMetadata() local
374 << SmilesWrite::GetBondSmiles(bond, -1, doKekule, allBondsExplicit) in addMoleculeMetadata()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/ |
| H A D | rdmolfiles.cpp | 267 bool doIsomericSmiles, bool doKekule, int rootedAtAtom, in operator ()()
272 doKekule, rootedAtAtom, canonical, allBondsExplicit, allHsExplicit); in operator ()()
280 bool doIsomericSmiles, bool doKekule, int rootedAtAtom, in operator ()()
285 doKekule, rootedAtAtom, canonical, allBondsExplicit, allHsExplicit); in operator ()()
293 bool doIsomericSmiles, bool doKekule, int rootedAtAtom, bool canonical, in MolFragmentToSmilesHelper() argument
315 doIsomericSmiles, doKekule, rootedAtAtom, canonical, allBondsExplicit, in MolFragmentToSmilesHelper()
388 bool doIsomericSmiles, bool doKekule, in MolToRandomSmilesHelper() argument
392 doKekule, allBondsExplicit, allHsExplicit); in MolToRandomSmilesHelper()
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| H A D | Atom.cpp | 102 std::string AtomGetSmarts(const Atom *atom, bool doKekule, bool allHsExplicit, in AtomGetSmarts() argument
109 res = SmilesWrite::GetAtomSmiles(atom, doKekule, nullptr, allHsExplicit, in AtomGetSmarts()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/ |
| H A D | ROMol.i | 159 std::string MolToSmiles(bool doIsomericSmiles=false,bool doKekule=false, int rootedAtAtom=-1){
160 return RDKit::MolToSmiles(*($self),doIsomericSmiles,doKekule,rootedAtAtom);
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ |
| H A D | molopstest.cpp | 6344 bool doKekule = false; in testSetBondStereo() local
6347 std::string isosmi = MolToSmiles(*m, doIsomericSmiles, doKekule, in testSetBondStereo()
6356 *m, doIsomericSmiles, doKekule, rootedAtAtom, canonical); in testSetBondStereo()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/ |
| H A D | ReleaseNotes.md | 188 - Setting the kekuleSmiles argument (doKekule in C++) to MolToSmiles will now
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