/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ |
H A D | QueryOps.cpp | 453 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() [all …]
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H A D | QueryAtom.h | 32 explicit QueryAtom(int num) : Atom(num), dp_query(makeAtomNumQuery(num)){}; in QueryAtom() 34 : Atom(other), dp_query(makeAtomNumQuery(other.getAtomicNum())) { in QueryAtom()
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H A D | querytest.cpp | 52 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()
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H A D | itertest.cpp | 172 q->setQuery(makeAtomNumQuery(8)); in test4()
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H A D | QueryOps.h | 363 T *makeAtomNumQuery(int what, const std::string &descr) { in makeAtomNumQuery() function 367 RDKIT_GRAPHMOL_EXPORT ATOM_EQUALS_QUERY *makeAtomNumQuery(int what);
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H A D | AddHs.cpp | 1085 ATOM_EQUALS_QUERY *tmp = makeAtomNumQuery(atom->getAtomicNum()); in mergeQueryHs()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SLNParse/ |
H A D | sln.ll | 226 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);
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H A D | lex.yysln.cpp.cmake | 1360 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);
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FileParsers/ |
H A D | Mol2FileParser.cpp | 587 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()
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H A D | MolFileParser.cpp | 284 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()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Abbreviations/ |
H A D | AbbreviationsUtils.cpp | 159 auto qry = makeAtomNumQuery(0); in createAbbreviationMol()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/StructChecker/ |
H A D | Pattern.cpp | 108 a.setQuery(makeAtomNumQuery(getAtomicNumber(tokp))); in applyAtomSymbolList() 112 a.expandQuery(makeAtomNumQuery(getAtomicNumber(tokp)), in applyAtomSymbolList()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/ |
H A D | Queries.cpp | 59 QAFUNC1(AtomNum, makeAtomNumQuery, int);
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FMCS/ |
H A D | MaximumCommonSubgraph.cpp | 777 a.setQuery(makeAtomNumQuery((*atom)->getAtomicNum())); in generateResultSMARTSAndQueryMol() 783 a.expandQuery(makeAtomNumQuery(am->second->getAtomicNum()), in generateResultSMARTSAndQueryMol()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SmilesParse/ |
H A D | catch_tests.cpp | 437 qat->setQuery(makeAtomNumQuery(6));
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