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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
79 lines
2.3 KiB
C++
79 lines
2.3 KiB
C++
//
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// Copyright (c) 2003-2020 Greg Landrum and Rational Discovery LLC
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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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#include <RDGeneral/export.h>
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#ifndef RD_GREATEREQUALQUERY_H
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#define RD_GREATEREQUALQUERY_H
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#include "Query.h"
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#include "EqualityQuery.h"
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namespace Queries {
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//! \brief a Query implementing >= using a particular
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//! value (and an optional tolerance)
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template <class MatchFuncArgType, class DataFuncArgType = MatchFuncArgType,
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bool needsConversion = false>
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class GreaterEqualQuery
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: public EqualityQuery<MatchFuncArgType, DataFuncArgType, needsConversion> {
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public:
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GreaterEqualQuery() { this->d_tol = 0; };
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//! constructs with our target value
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explicit GreaterEqualQuery(DataFuncArgType what) {
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this->d_val = what;
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this->d_tol = 0;
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this->df_negate = false;
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};
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//! constructs with our target value and a tolerance
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GreaterEqualQuery(DataFuncArgType v, DataFuncArgType t) {
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this->d_val = v;
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this->d_tol = t;
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this->df_negate = false;
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};
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bool Match(const DataFuncArgType what) const {
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MatchFuncArgType mfArg =
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this->TypeConvert(what, Int2Type<needsConversion>());
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if (queryCmp(this->d_val, mfArg, this->d_tol) >= 0) {
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if (this->getNegation())
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return false;
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else
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return true;
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} else {
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if (this->getNegation())
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return true;
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else
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return false;
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}
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};
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Query<MatchFuncArgType, DataFuncArgType, needsConversion> *copy() const {
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GreaterEqualQuery<MatchFuncArgType, DataFuncArgType, needsConversion> *res =
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new GreaterEqualQuery<MatchFuncArgType, DataFuncArgType,
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needsConversion>();
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res->setVal(this->d_val);
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res->setTol(this->d_tol);
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res->setNegation(this->getNegation());
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res->setDataFunc(this->d_dataFunc);
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res->d_description = this->d_description;
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res->d_queryType = this->d_queryType;
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return res;
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};
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std::string getFullDescription() const {
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std::ostringstream res;
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res << this->getDescription();
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res << " " << this->d_val;
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if (this->getNegation())
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res << " ! >= ";
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else
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res << " >= ";
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return res.str();
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};
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};
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} // namespace Queries
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#endif
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