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1630540ef0
* allow CXSMILES generic query atoms to be parsed from mol; need more tests here * remove vestigial directory * Add d_queryType to Query This opens up additional flexibility with customizing the way queries are handled Also includes some assorted cleanups in the Query directory * remove the MolFileSymbol hack added in #3235 We don't need it anymore * Add support for additional ChemAxon extensions and document them Signed-off-by: greg landrum <greg.landrum@gmail.com> * bump pickle version * add an additional test
86 lines
2.5 KiB
C++
86 lines
2.5 KiB
C++
//
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//
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// Copyright (C) 2019 Greg Landrum and T5 Informatics GmbH
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#ifndef RD_NULLQUERYALGEBRA_H
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#define RD_NULLQUERYALGEBRA_H
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#include <GraphMol/QueryOps.h>
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namespace RDKit {
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namespace {
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template <class T>
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void mergeBothNullQ(T *&returnQuery, T *&otherNullQ,
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Queries::CompositeQueryType how) {
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bool negatedQ = returnQuery->getNegation();
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bool negatedOtherQ = otherNullQ->getNegation();
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if (how == Queries::COMPOSITE_AND) {
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// This is the only case in which we need to do anything
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if (!negatedQ && negatedOtherQ) {
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returnQuery->setNegation(true);
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}
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} else if (how == Queries::COMPOSITE_OR) {
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// This is the only case in which we need to do anything
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if (negatedQ && !negatedOtherQ) {
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returnQuery->setNegation(false);
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}
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} else if (how == Queries::COMPOSITE_XOR) {
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if (!negatedQ && !negatedOtherQ) {
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returnQuery->setNegation(true);
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} else if (negatedQ + negatedOtherQ == 1) {
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returnQuery->setNegation(false);
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}
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}
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}
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template <class T>
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void mergeNullQFirst(T *&returnQuery, T *&otherQ,
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Queries::CompositeQueryType how) {
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bool negatedQ = returnQuery->getNegation();
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if (how == Queries::COMPOSITE_AND) {
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if (!negatedQ) {
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std::swap(returnQuery, otherQ);
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}
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} else if (how == Queries::COMPOSITE_OR) {
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if (negatedQ) {
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std::swap(returnQuery, otherQ);
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}
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} else if (how == Queries::COMPOSITE_XOR) {
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std::swap(returnQuery, otherQ);
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if (!negatedQ) {
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returnQuery->setNegation(!returnQuery->getNegation());
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}
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}
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}
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} // namespace
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template <class T>
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void mergeNullQueries(T *&returnQuery, bool isQueryNull, T *&otherQuery,
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bool isOtherQNull, Queries::CompositeQueryType how) {
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PRECONDITION(returnQuery, "bad query");
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PRECONDITION(otherQuery, "bad query");
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PRECONDITION(how == Queries::COMPOSITE_AND || how == Queries::COMPOSITE_OR ||
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how == Queries::COMPOSITE_XOR,
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"bad combination op");
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if (isQueryNull && isOtherQNull) {
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mergeBothNullQ(returnQuery, otherQuery, how);
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} else if (isQueryNull) {
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mergeNullQFirst(returnQuery, otherQuery, how);
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} else if (isOtherQNull) {
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std::swap(returnQuery, otherQuery);
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mergeNullQFirst(returnQuery, otherQuery, how);
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}
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}
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} // namespace RDKit
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#endif |