Searched refs:AdjustQueryParameters (Results 1 – 14 of 14) sorted by relevance
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/ |
H A D | SanitizeRxn.h | 68 ChemicalReaction &rxn, const MolOps::AdjustQueryParameters ¶ms); 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 ¶ms = DefaultRxnAdjustParams()); 163 const MolOps::AdjustQueryParameters ¶ms = DefaultRxnAdjustParams());
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H A D | SanitizeRxn.cpp | 370 const MolOps::AdjustQueryParameters ¶ms) { in adjustTemplates() 382 const MolOps::AdjustQueryParameters ¶ms) { in sanitizeRxn() 408 const MolOps::AdjustQueryParameters ¶ms) { in sanitizeRxn()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ |
H A D | catch_adjustquery.cpp | 86 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(); [all …]
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H A D | MolOps.h | 342 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);
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H A D | AdjustQuery.cpp | 270 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()
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H A D | molopstest.cpp | 5545 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() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/ |
H A D | MolOps.cpp | 815 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() [all …]
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H A D | rough_test.py | 3705 qps = Chem.AdjustQueryParameters() 3713 qp = Chem.AdjustQueryParameters() 3719 qps = Chem.AdjustQueryParameters() 3727 qps = Chem.AdjustQueryParameters() 3743 qps = Chem.AdjustQueryParameters() 6138 nops = Chem.AdjustQueryParameters.NoAdjustments()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Abbreviations/ |
H A D | AbbreviationsUtils.cpp | 152 MolOps::AdjustQueryParameters ps; in createAbbreviationMol()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/RGroupDecomposition/ |
H A D | RGroupDecompParams.cpp | 267 MolOps::AdjustQueryParameters adjustParams; in prepareCore()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/Enumerate/ |
H A D | testEnumerate.cpp | 321 RxnOps::sanitizeRxn(*rxn, MolOps::AdjustQueryParameters()); in testInsaneEnumerations()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ChemReactions/Wrap/ |
H A D | rdChemReactions.cpp | 388 const MolOps::AdjustQueryParameters ¶ms, bool catchErrors) { in sanitizeReaction()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/PgSQL/rdkit/ |
H A D | adapter.cpp | 646 MolOps::AdjustQueryParameters p; in MolAdjustQueryProperties()
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/dports/science/rdkit/rdkit-Release_2021_03_5/ |
H A D | ReleaseNotes.md | 778 - AdjustQueryParameters.adjustSingleBondsBetweenAromaticAtoms does not modify ring bonds 2018 - Add ring/chain match constraints options to AdjustQueryParameters()
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