Property.h

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#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