MolData3Ddescriptors.h

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//
//  Copyright (c) 2016, Guillaume GODIN
//  All rights reserved.
//
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// modification, are permitted provided that the following conditions are
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#include <RDGeneral/export.h>
#ifndef MOLDATA3DDESCRIPTORS_2017
#define MOLDATA3DDESCRIPTORS_2017
 
#include <GraphMol/RDKitBase.h>
#include "Data3Ddescriptors.h"
 
class RDKIT_DESCRIPTORS_EXPORT MolData3Ddescriptors {
 private:
  Data3Ddescriptors data3D;
 
 public:
  MolData3Ddescriptors();
  std::vector<double> GetCharges(const RDKit::ROMol& mol);
  std::vector<double> GetRelativeMW(const RDKit::ROMol& mol);
  std::vector<double> GetCustomAtomProp(const RDKit::ROMol& mol,
                                        const std::string& customAtomPropName);
  std::vector<double> GetRelativePol(const RDKit::ROMol& mol);
  std::vector<double> GetRelativeRcov(const RDKit::ROMol& mol);
  std::vector<double> GetRelativeENeg(const RDKit::ROMol& mol);
  std::vector<double> GetRelativeIonPol(const RDKit::ROMol& mol);
  std::vector<double> GetRelativeVdW(const RDKit::ROMol& mol);
  std::vector<double> GetUn(int numAtoms);
  int GetPrincipalQuantumNumber(int AtomicNum);
  std::vector<double> GetIState(const RDKit::ROMol& mol);
  std::vector<double> GetIStateDrag(const RDKit::ROMol& mol);
  std::vector<double> GetEState(const RDKit::ROMol& mol);
  std::vector<double> GetEState2(const RDKit::ROMol& mol);
};
#endif