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