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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
2.6 KiB
C++
86 lines
2.6 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_SETQUERY_H
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#define RD_SETQUERY_H
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#include <set>
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#include "Query.h"
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#include <sstream>
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#include <algorithm>
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#include <iterator>
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namespace Queries {
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//! \brief a Query implementing a set: arguments must
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//! one of a set of values
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//!
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template <class MatchFuncArgType, class DataFuncArgType = MatchFuncArgType,
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bool needsConversion = false>
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class SetQuery
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: public Query<MatchFuncArgType, DataFuncArgType, needsConversion> {
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public:
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typedef std::set<MatchFuncArgType> CONTAINER_TYPE;
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SetQuery() : Query<MatchFuncArgType, DataFuncArgType, needsConversion>(){};
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//! insert an entry into our \c set
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void insert(const MatchFuncArgType what) {
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if (d_set.find(what) == this->d_set.end()) this->d_set.insert(what);
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}
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//! clears our \c set
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void clear() { this->d_set.clear(); }
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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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return (this->d_set.find(mfArg) != this->d_set.end()) ^ this->getNegation();
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};
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Query<MatchFuncArgType, DataFuncArgType, needsConversion> *copy() const {
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SetQuery<MatchFuncArgType, DataFuncArgType, needsConversion> *res =
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new SetQuery<MatchFuncArgType, DataFuncArgType, needsConversion>();
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res->setDataFunc(this->d_dataFunc);
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typename std::set<MatchFuncArgType>::const_iterator i;
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for (i = this->d_set.begin(); i != this->d_set.end(); ++i) {
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res->insert(*i);
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}
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res->setNegation(this->getNegation());
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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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typename CONTAINER_TYPE::const_iterator beginSet() const {
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return d_set.begin();
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};
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typename CONTAINER_TYPE::const_iterator endSet() const {
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return d_set.end();
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};
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unsigned int size() const { return rdcast<unsigned int>(d_set.size()); };
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std::string getFullDescription() const {
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std::ostringstream res;
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res << this->getDescription() << " val";
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if (this->getNegation())
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res << " not in ";
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else
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res << " in (";
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std::copy(d_set.begin(), d_set.end(),
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std::ostream_iterator<MatchFuncArgType>(res, ", "));
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res << ")";
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return res.str();
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}
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protected:
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CONTAINER_TYPE d_set;
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};
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} // namespace Queries
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#endif
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