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Searched refs:mergeQueryHs (Results 1 – 13 of 13) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SmilesParse/
H A Dsmatest.cpp1668 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()
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H A DSmilesParse.cpp482 MolOps::mergeQueryHs(*res); in SmartsToMol()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/
H A DHManipulationsTests.java83 ROMol m2 = m.mergeQueryHs(); in testMergingQueryHs()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/
H A DMolOps.h316 RDKIT_GRAPHMOL_EXPORT ROMol *mergeQueryHs(const ROMol &mol,
320 RDKIT_GRAPHMOL_EXPORT void mergeQueryHs(RWMol &mol,
H A DAddHs.cpp1042 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()
H A Dmolopstest.cpp679 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()
H A Dcatch_graphmol.cpp67 MolOps::mergeQueryHs(*mol);
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/
H A DRDKFuncs_doc.i396 %javamethodmodifiers RDKit::MolOps::mergeQueryHs ( const ROMol & mol ) "
H A DROMol.i119 %newobject mergeQueryHs;
478 RDKit::ROMol *mergeQueryHs() { in mergeQueryHs() function
479 return RDKit::MolOps::mergeQueryHs(*($self)); in mergeQueryHs()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/
H A DSanitizeRxn.cpp363 MolOps::mergeQueryHs(*rw, mergeUnmappedOnly); in fixHs()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/PgSQL/rdkit/
H A Dadapter.cpp170 MolOps::mergeQueryHs(*mol); in parseMolText()
222 MolOps::mergeQueryHs(*mol); in parseMolCTAB()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/
H A DMolOps.cpp1195 (ROMol * (*)(const ROMol &, bool)) & MolOps::mergeQueryHs, in wrap()
/dports/science/rdkit/rdkit-Release_2021_03_5/
H A DReleaseNotes.md3573 - 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