Searched refs:mergeQueryHs (Results 1 – 13 of 13) sorted by relevance
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SmilesParse/ |
H A D | smatest.cpp | 1668 MolOps::mergeQueryHs(*p); in testGithub544() 1686 MolOps::mergeQueryHs(*p); in testGithub544() 1719 MolOps::mergeQueryHs(*p); in testGithub544() 1736 MolOps::mergeQueryHs(*p); in testGithub544() 1753 MolOps::mergeQueryHs(*p); in testGithub544() 1761 MolOps::mergeQueryHs(*p); in testGithub544() 1769 MolOps::mergeQueryHs(*p); in testGithub544() 1782 MolOps::mergeQueryHs(*p); in testGithub544() 1794 MolOps::mergeQueryHs(*p); in testGithub544() 1806 MolOps::mergeQueryHs(*p); in testGithub544() [all …]
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H A D | SmilesParse.cpp | 482 MolOps::mergeQueryHs(*res); in SmartsToMol()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ |
H A D | HManipulationsTests.java | 83 ROMol m2 = m.mergeQueryHs(); in testMergingQueryHs()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ |
H A D | MolOps.h | 316 RDKIT_GRAPHMOL_EXPORT ROMol *mergeQueryHs(const ROMol &mol, 320 RDKIT_GRAPHMOL_EXPORT void mergeQueryHs(RWMol &mol,
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H A D | AddHs.cpp | 1042 void mergeQueryHs(RWMol &mol, bool mergeUnmappedOnly) { in mergeQueryHs() function 1107 mergeQueryHs(*rqm, mergeUnmappedOnly); in mergeQueryHs() 1122 mergeQueryHs(*rqm, mergeUnmappedOnly); in mergeQueryHs() 1139 ROMol *mergeQueryHs(const ROMol &mol, bool mergeUnmappedOnly) { in mergeQueryHs() function 1141 mergeQueryHs(*res, mergeUnmappedOnly); in mergeQueryHs()
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H A D | molopstest.cpp | 679 m = MolOps::mergeQueryHs(*m2); in test8() 732 m2 = MolOps::mergeQueryHs(*m); in test8() 744 m2 = MolOps::mergeQueryHs(*m); in test8() 757 m2 = MolOps::mergeQueryHs(*m); in test8() 4399 ROMol *m2 = MolOps::mergeQueryHs(*m); in testSFNetIssue3549146() 6838 MolOps::mergeQueryHs(*m); in testGithubIssue868() 6854 MolOps::mergeQueryHs(*m); in testGithubIssue868() 6868 MolOps::mergeQueryHs(*m); in testGithubIssue868()
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H A D | catch_graphmol.cpp | 67 MolOps::mergeQueryHs(*mol);
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/ |
H A D | RDKFuncs_doc.i | 396 %javamethodmodifiers RDKit::MolOps::mergeQueryHs ( const ROMol & mol ) "
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H A D | ROMol.i | 119 %newobject mergeQueryHs; 478 RDKit::ROMol *mergeQueryHs() { in mergeQueryHs() function 479 return RDKit::MolOps::mergeQueryHs(*($self)); in mergeQueryHs()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/ |
H A D | SanitizeRxn.cpp | 363 MolOps::mergeQueryHs(*rw, mergeUnmappedOnly); in fixHs()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/PgSQL/rdkit/ |
H A D | adapter.cpp | 170 MolOps::mergeQueryHs(*mol); in parseMolText() 222 MolOps::mergeQueryHs(*mol); in parseMolCTAB()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/ |
H A D | MolOps.cpp | 1195 (ROMol * (*)(const ROMol &, bool)) & MolOps::mergeQueryHs, in wrap()
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/dports/science/rdkit/rdkit-Release_2021_03_5/ |
H A D | ReleaseNotes.md | 3573 - Update PAINS smarts to validated set. Always use mergeQueryHs when reading Smarts 4327 - Add in-place forms of addHs(), removeHs(), and mergeQueryHs() 4707 - The molecules that come from mergeQueryHs() now reset the RingInfo 5094 - mergeQueryHs now correctly handles atoms with multiple Hs (Issue 5096 - mergeQueryHs now correctly handles atoms without initial query 5826 - MolOps::mergeQueryHs() crashing with non-query molecules. (issue
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