mirror of
https://github.com/rdkit/rdkit.git
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8884e6e6ef
* fix descriptors * fix filtercatalog wrapping * fix Chem reaction enumeration * register shared_ptr * change order of declarations * fixleaks in SimDivPickers * Manage ptr arrays in ForceField/BFGSOpt
127 lines
4.8 KiB
C++
127 lines
4.8 KiB
C++
//
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// Copyright (c) 2016, Novartis Institutes for BioMedical Research Inc.
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// All rights reserved.
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//
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// Redistribution and use in source and binary forms, with or without
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// modification, are permitted provided that the following conditions are
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// met:
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//
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above
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// copyright notice, this list of conditions and the following
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// disclaimer in the documentation and/or other materials provided
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// with the distribution.
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// * Neither the name of Novartis Institutes for BioMedical Research Inc.
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// nor the names of its contributors may be used to endorse or promote
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// products derived from this software without specific prior written
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// permission.
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//
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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//
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#include <RDGeneral/export.h>
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#ifndef RDKIT_PROPERTIES_H
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#define RDKIT_PROPERTIES_H
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#include <GraphMol/RDKitBase.h>
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#include <string>
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#include <utility>
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#include <RDGeneral/BoostStartInclude.h>
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#include <boost/shared_ptr.hpp>
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#include <RDGeneral/BoostEndInclude.h>
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#include <Query/Query.h>
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#include <RDGeneral/Exceptions.h>
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namespace RDKit {
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namespace Descriptors {
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struct RDKIT_DESCRIPTORS_EXPORT PropertyFunctor {
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// Registry of property functions
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// See REGISTER_DESCRIPTOR
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std::string propName;
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std::string propVersion;
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double (*d_dataFunc)(const ROMol &);
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PropertyFunctor(std::string name, std::string version,
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double (*func)(const ROMol &) = nullptr)
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: propName(std::move(name)),
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propVersion(std::move(version)),
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d_dataFunc(func) {}
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virtual ~PropertyFunctor() {}
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//! Compute the value of the property
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virtual double operator()(const RDKit::ROMol &mol) const {
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return (*d_dataFunc)(mol);
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}
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//! Return the name of the property
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const std::string getName() const { return propName; }
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//! Return the properties version
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const std::string getVersion() const { return propVersion; }
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};
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//! Holds a collection of properties for computation purposes
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class RDKIT_DESCRIPTORS_EXPORT Properties {
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protected:
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std::vector<boost::shared_ptr<PropertyFunctor>> m_properties;
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public:
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Properties();
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Properties(const std::vector<std::string> &propNames);
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std::vector<std::string> getPropertyNames() const;
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std::vector<double> computeProperties(const RDKit::ROMol &mol,
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bool annotate = false) const;
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void annotateProperties(RDKit::ROMol &mol) const;
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//! Register a property function - takes ownership
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static int registerProperty(PropertyFunctor *ptr);
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static int registerProperty(boost::shared_ptr<PropertyFunctor> prop);
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static boost::shared_ptr<PropertyFunctor> getProperty(
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const std::string &name);
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static std::vector<std::string> getAvailableProperties();
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static std::vector<boost::shared_ptr<PropertyFunctor>> registry;
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};
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typedef Queries::Query<bool, const ROMol &, true> PROP_BOOL_QUERY;
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typedef Queries::AndQuery<int, const ROMol &, true> PROP_AND_QUERY;
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typedef Queries::OrQuery<int, const ROMol &, true> PROP_OR_QUERY;
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typedef Queries::XOrQuery<int, const ROMol &, true> PROP_XOR_QUERY;
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typedef Queries::EqualityQuery<double, const ROMol &, true> PROP_EQUALS_QUERY;
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typedef Queries::GreaterQuery<double, const ROMol &, true> PROP_GREATER_QUERY;
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typedef Queries::GreaterEqualQuery<double, const ROMol &, true>
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PROP_GREATEREQUAL_QUERY;
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typedef Queries::LessQuery<double, const ROMol &, true> PROP_LESS_QUERY;
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typedef Queries::LessEqualQuery<double, const ROMol &, true>
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PROP_LESSEQUAL_QUERY;
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typedef Queries::RangeQuery<double, const ROMol &, true> PROP_RANGE_QUERY;
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template <class T>
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T *makePropertyQuery(const std::string &name, double what) {
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T *t = new T(what);
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t->setDataFunc(Properties::getProperty(name)->d_dataFunc);
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return t;
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}
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RDKIT_DESCRIPTORS_EXPORT PROP_RANGE_QUERY *makePropertyRangeQuery(
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const std::string &name, double min, double max);
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} // namespace Descriptors
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} // namespace RDKit
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#endif
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