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//
// Copyright (C) 2007-2011 Greg Landrum
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
/*! \file Lipinski.h
\brief Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code.
*/
#ifndef __RD_LIPINSKI_H__
#define __RD_LIPINSKI_H__
namespace RDKit{
class ROMol;
namespace Descriptors {
const std::string lipinskiHBAVersion="1.0.0";
//! calculates the standard Lipinski HBA definition (number of Ns and Os)
unsigned int calcLipinskiHBA(const ROMol &mol);
const std::string lipinskiHBDVersion="2.0.0";
//! calculates the standard Lipinski HBA definition (number of N-H and O-H bonds)
unsigned int calcLipinskiHBD(const ROMol &mol);
extern const std::string NumRotatableBondsVersion;
//! calculates the number of rotatable bonds
/*!
\param mol the molecule of interest
\param strict if set, a stricter definition of rotable bonds is used
this excludes amides, esters, etc.
*/
unsigned int calcNumRotatableBonds(const ROMol &mol,bool useStrictDefinition=true);
extern const std::string NumHBDVersion;
//! calculates the number of H-bond donors
unsigned int calcNumHBD(const ROMol &mol);
extern const std::string NumHBAVersion;
//! calculates the number of H-bond acceptors
unsigned int calcNumHBA(const ROMol &mol);
extern const std::string NumHeteroatomsVersion;
//! calculates the number of heteroatoms
unsigned int calcNumHeteroatoms(const ROMol &mol);
extern const std::string NumAmideBondsVersion;
//! calculates the number of amide bonds
unsigned int calcNumAmideBonds(const ROMol &mol);
extern const std::string FractionCSP3Version;
//! calculates the fraction of carbons that are SP3 hybridized
double calcFractionCSP3(const ROMol &mol);
extern const std::string NumRingsVersion;
//! calculates the number of SSSR rings
unsigned int calcNumRings(const ROMol &mol);
extern const std::string NumAromaticRingsVersion;
//! calculates the number of aromatic SSSR rings
unsigned int calcNumAromaticRings(const ROMol &mol);
extern const std::string NumAliphaticRingsVersion;
//! calculates the number of aliphatic (at least one non-aromatic bond) SSSR rings
unsigned int calcNumAliphaticRings(const ROMol &mol);
extern const std::string NumSaturatedRingsVersion;
//! calculates the number of saturated SSSR rings
unsigned int calcNumSaturatedRings(const ROMol &mol);
extern const std::string NumAromaticHeterocyclesVersion;
//! calculates the number of aromatic SSSR heterocycles
unsigned int calcNumAromaticHeterocycles(const ROMol &mol);
extern const std::string NumAromaticCarbocyclesVersion;
//! calculates the number of aromatic SSSR carbocycles
unsigned int calcNumAromaticCarbocycles(const ROMol &mol);
extern const std::string NumSaturatedHeterocyclesVersion;
//! calculates the number of saturated SSSR heterocycles
unsigned int calcNumSaturatedHeterocycles(const ROMol &mol);
extern const std::string NumSaturatedCarbocyclesVersion;
//! calculates the number of saturated SSSR carbocycles
unsigned int calcNumSaturatedCarbocycles(const ROMol &mol);
extern const std::string NumAliphaticHeterocyclesVersion;
//! calculates the number of aliphatic (at least one non-aromatic bond) SSSR heterocycles
unsigned int calcNumAliphaticHeterocycles(const ROMol &mol);
extern const std::string NumAliphaticCarbocyclesVersion;
//! calculates the number of aliphatic (at least one non-aromatic bond) SSSR carbocycles
unsigned int calcNumAliphaticCarbocycles(const ROMol &mol);
} // end of namespace Descriptors
} //end of namespace RDKit
#endif
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