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Searched refs:AdjustQueryParameters (Results 1 – 14 of 14) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/
H A DSanitizeRxn.h68 ChemicalReaction &rxn, const MolOps::AdjustQueryParameters &params);
74 inline const MolOps::AdjustQueryParameters DefaultRxnAdjustParams() { in DefaultRxnAdjustParams()
75 MolOps::AdjustQueryParameters params; in DefaultRxnAdjustParams()
88 inline const MolOps::AdjustQueryParameters ChemDrawRxnAdjustParams() { in ChemDrawRxnAdjustParams()
92 MolOps::AdjustQueryParameters params; in ChemDrawRxnAdjustParams()
102 inline const MolOps::AdjustQueryParameters MatchOnlyAtRgroupsAdjustParams() { in MatchOnlyAtRgroupsAdjustParams()
103 MolOps::AdjustQueryParameters params; in MatchOnlyAtRgroupsAdjustParams()
159 const MolOps::AdjustQueryParameters &params = DefaultRxnAdjustParams());
163 const MolOps::AdjustQueryParameters &params = DefaultRxnAdjustParams());
H A DSanitizeRxn.cpp370 const MolOps::AdjustQueryParameters &params) { in adjustTemplates()
382 const MolOps::AdjustQueryParameters &params) { in sanitizeRxn()
408 const MolOps::AdjustQueryParameters &params) { in sanitizeRxn()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/
H A Dcatch_adjustquery.cpp86 MolOps::AdjustQueryParameters ps;
117 MolOps::AdjustQueryParameters ps;
265 MolOps::AdjustQueryParameters ps;
277 MolOps::AdjustQueryParameters ps;
301 MolOps::AdjustQueryParameters ps;
323 MolOps::AdjustQueryParameters ps;
355 MolOps::AdjustQueryParameters ps = MolOps::AdjustQueryParameters::noAdjustments();
388 MolOps::AdjustQueryParameters ps = MolOps::AdjustQueryParameters::noAdjustments();
494 MolOps::AdjustQueryParameters ps = MolOps::AdjustQueryParameters::noAdjustments();
531 MolOps::AdjustQueryParameters ps = MolOps::AdjustQueryParameters::noAdjustments();
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H A DMolOps.h342 struct RDKIT_GRAPHMOL_EXPORT AdjustQueryParameters { struct
392 static AdjustQueryParameters noAdjustments() { in noAdjustments() argument
393 AdjustQueryParameters res; in noAdjustments()
399 AdjustQueryParameters() {} in AdjustQueryParameters() function
404 MolOps::AdjustQueryParameters &p, const std::string &json);
414 const ROMol &mol, const AdjustQueryParameters *params = nullptr);
418 RWMol &mol, const AdjustQueryParameters *params = nullptr);
H A DAdjustQuery.cpp270 void parseAdjustQueryParametersFromJSON(MolOps::AdjustQueryParameters &p, in parseAdjustQueryParametersFromJSON()
330 const AdjustQueryParameters *params) { in adjustQueryProperties()
340 void adjustQueryProperties(RWMol &mol, const AdjustQueryParameters *inParams) { in adjustQueryProperties()
341 AdjustQueryParameters params; in adjustQueryProperties()
H A Dmolopstest.cpp5545 MolOps::AdjustQueryParameters aqp; in testAdjustQueryProperties()
5585 MolOps::AdjustQueryParameters aqp; in testAdjustQueryProperties()
5636 MolOps::AdjustQueryParameters aqp; in testAdjustQueryProperties()
5718 MolOps::AdjustQueryParameters params; in testAdjustQueryProperties()
5773 MolOps::AdjustQueryParameters params; in testAdjustQueryProperties()
5800 MolOps::AdjustQueryParameters params; in testAdjustQueryProperties()
5822 MolOps::AdjustQueryParameters params; in testAdjustQueryProperties()
5848 MolOps::AdjustQueryParameters params; in testAdjustQueryProperties()
5884 MolOps::AdjustQueryParameters params; in testAdjustQueryProperties()
5964 MolOps::AdjustQueryParameters params; in testAdjustQueryProperties()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/
H A DMolOps.cpp815 MolOps::AdjustQueryParameters params; in adjustQueryPropertiesHelper()
817 params = python::extract<MolOps::AdjustQueryParameters>(pyparams); in adjustQueryPropertiesHelper()
2532 &MolOps::AdjustQueryParameters::adjustDegree, in wrap()
2542 &MolOps::AdjustQueryParameters::adjustHeavyDegreeFlags, in wrap()
2545 &MolOps::AdjustQueryParameters::adjustRingCount, in wrap()
2552 &MolOps::AdjustQueryParameters::makeDummiesQueries, in wrap()
2577 &MolOps::AdjustQueryParameters::useStereoCareForBonds, in wrap()
2582 &MolOps::AdjustQueryParameters::adjustConjugatedFiveRings, in wrap()
2587 &MolOps::AdjustQueryParameters::setMDLFiveRingAromaticity, in wrap()
2591 &MolOps::AdjustQueryParameters:: in wrap()
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H A Drough_test.py3705 qps = Chem.AdjustQueryParameters()
3713 qp = Chem.AdjustQueryParameters()
3719 qps = Chem.AdjustQueryParameters()
3727 qps = Chem.AdjustQueryParameters()
3743 qps = Chem.AdjustQueryParameters()
6138 nops = Chem.AdjustQueryParameters.NoAdjustments()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Abbreviations/
H A DAbbreviationsUtils.cpp152 MolOps::AdjustQueryParameters ps; in createAbbreviationMol()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/RGroupDecomposition/
H A DRGroupDecompParams.cpp267 MolOps::AdjustQueryParameters adjustParams; in prepareCore()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/Enumerate/
H A DtestEnumerate.cpp321 RxnOps::sanitizeRxn(*rxn, MolOps::AdjustQueryParameters()); in testInsaneEnumerations()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/Wrap/
H A DrdChemReactions.cpp388 const MolOps::AdjustQueryParameters &params, bool catchErrors) { in sanitizeReaction()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/PgSQL/rdkit/
H A Dadapter.cpp646 MolOps::AdjustQueryParameters p; in MolAdjustQueryProperties()
/dports/science/rdkit/rdkit-Release_2021_03_5/
H A DReleaseNotes.md778 - AdjustQueryParameters.adjustSingleBondsBetweenAromaticAtoms does not modify ring bonds
2018 - Add ring/chain match constraints options to AdjustQueryParameters()