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Searched refs:makeAtomNumQuery (Results 1 – 15 of 15) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/
H A DQueryOps.cpp453 makeAtomNumQuery(17))); in makeXAtomQuery()
455 makeAtomNumQuery(35))); in makeXAtomQuery()
457 makeAtomNumQuery(53))); in makeXAtomQuery()
459 makeAtomNumQuery(85))); in makeXAtomQuery()
505 makeAtomNumQuery(10))); in makeMHAtomQuery()
507 makeAtomNumQuery(14))); in makeMHAtomQuery()
509 makeAtomNumQuery(15))); in makeMHAtomQuery()
511 makeAtomNumQuery(16))); in makeMHAtomQuery()
513 makeAtomNumQuery(17))); in makeMHAtomQuery()
515 makeAtomNumQuery(18))); in makeMHAtomQuery()
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H A DQueryAtom.h32 explicit QueryAtom(int num) : Atom(num), dp_query(makeAtomNumQuery(num)){}; in QueryAtom()
34 : Atom(other), dp_query(makeAtomNumQuery(other.getAtomicNum())) { in QueryAtom()
H A Dquerytest.cpp52 qA->expandQuery(makeAtomNumQuery(8), Queries::COMPOSITE_OR); in test1()
371 a1.expandQuery(makeAtomNumQuery(8), Queries::COMPOSITE_OR); in testQueryQueryMatches()
372 a2.expandQuery(makeAtomNumQuery(9), Queries::COMPOSITE_OR); in testQueryQueryMatches()
379 a1.expandQuery(makeAtomNumQuery(7), Queries::COMPOSITE_OR); in testQueryQueryMatches()
380 a2.expandQuery(makeAtomNumQuery(9), Queries::COMPOSITE_OR); in testQueryQueryMatches()
411 a1.expandQuery(makeAtomNumQuery(8), Queries::COMPOSITE_OR); in testQueryQueryMatches()
551 qA.setQuery(makeAtomNumQuery<ATOM_GREATER_QUERY>(7, "test")); in testQualifiedQueries()
558 qA.setQuery(makeAtomNumQuery<ATOM_GREATEREQUAL_QUERY>(7, "test")); in testQualifiedQueries()
565 qA.setQuery(makeAtomNumQuery<ATOM_LESS_QUERY>(7, "test")); in testQualifiedQueries()
572 qA.setQuery(makeAtomNumQuery<ATOM_LESSEQUAL_QUERY>(7, "test")); in testQualifiedQueries()
H A Ditertest.cpp172 q->setQuery(makeAtomNumQuery(8)); in test4()
H A DQueryOps.h363 T *makeAtomNumQuery(int what, const std::string &descr) { in makeAtomNumQuery() function
367 RDKIT_GRAPHMOL_EXPORT ATOM_EQUALS_QUERY *makeAtomNumQuery(int what);
H A DAddHs.cpp1085 ATOM_EQUALS_QUERY *tmp = makeAtomNumQuery(atom->getAtomicNum()); in mergeQueryHs()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SLNParse/
H A Dsln.ll226 yylval->atom_T->setQuery(makeAtomNumQuery(1));
236 yylval->atom_T->setQuery(makeAtomNumQuery(9));
237 yylval->atom_T->expandQuery(makeAtomNumQuery(17),Queries::COMPOSITE_OR,true);
238 yylval->atom_T->expandQuery(makeAtomNumQuery(35),Queries::COMPOSITE_OR,true);
239 yylval->atom_T->expandQuery(makeAtomNumQuery(53),Queries::COMPOSITE_OR,true);
247 yylval->atom_T->setQuery(makeAtomNumQuery(6));
248 yylval->atom_T->expandQuery(makeAtomNumQuery(1),Queries::COMPOSITE_OR,true);
H A Dlex.yysln.cpp.cmake1360 yylval->atom_T->setQuery(makeAtomNumQuery(1));
1374 yylval->atom_T->setQuery(makeAtomNumQuery(9));
1375 yylval->atom_T->expandQuery(makeAtomNumQuery(17),Queries::COMPOSITE_OR,true);
1376 yylval->atom_T->expandQuery(makeAtomNumQuery(35),Queries::COMPOSITE_OR,true);
1377 yylval->atom_T->expandQuery(makeAtomNumQuery(53),Queries::COMPOSITE_OR,true);
1389 yylval->atom_T->setQuery(makeAtomNumQuery(6));
1390 yylval->atom_T->expandQuery(makeAtomNumQuery(1),Queries::COMPOSITE_OR,true);
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FileParsers/
H A DMol2FileParser.cpp587 query->expandQuery(makeAtomNumQuery(8), Queries::COMPOSITE_OR, true); in ParseMol2FileAtomLine()
588 query->expandQuery(makeAtomNumQuery(15), Queries::COMPOSITE_OR, true); in ParseMol2FileAtomLine()
589 query->expandQuery(makeAtomNumQuery(16), Queries::COMPOSITE_OR, true); in ParseMol2FileAtomLine()
595 query->expandQuery(makeAtomNumQuery(17), Queries::COMPOSITE_OR, true); in ParseMol2FileAtomLine()
596 query->expandQuery(makeAtomNumQuery(35), Queries::COMPOSITE_OR, true); in ParseMol2FileAtomLine()
597 query->expandQuery(makeAtomNumQuery(53), Queries::COMPOSITE_OR, true); in ParseMol2FileAtomLine()
H A DMolFileParser.cpp284 QueryAtom::QUERYATOM_QUERY::CHILD_TYPE(makeAtomNumQuery(atNum))); in ParseOldAtomList()
1117 a->setQuery(makeAtomNumQuery(atNum)); in ParseNewAtomList()
1119 a->expandQuery(makeAtomNumQuery(atNum), Queries::COMPOSITE_OR, true); in ParseNewAtomList()
2060 res->expandQuery(makeAtomNumQuery(atNum), Queries::COMPOSITE_OR, true); in ParseV3000AtomSymbol()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Abbreviations/
H A DAbbreviationsUtils.cpp159 auto qry = makeAtomNumQuery(0); in createAbbreviationMol()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/StructChecker/
H A DPattern.cpp108 a.setQuery(makeAtomNumQuery(getAtomicNumber(tokp))); in applyAtomSymbolList()
112 a.expandQuery(makeAtomNumQuery(getAtomicNumber(tokp)), in applyAtomSymbolList()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/
H A DQueries.cpp59 QAFUNC1(AtomNum, makeAtomNumQuery, int);
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FMCS/
H A DMaximumCommonSubgraph.cpp777 a.setQuery(makeAtomNumQuery((*atom)->getAtomicNum())); in generateResultSMARTSAndQueryMol()
783 a.expandQuery(makeAtomNumQuery(am->second->getAtomicNum()), in generateResultSMARTSAndQueryMol()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SmilesParse/
H A Dcatch_tests.cpp437 qat->setQuery(makeAtomNumQuery(6));