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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
/*!
\param mol the molecule of interest
\return the number of Ns and Os in the molecule
*/
unsigned int calcLipinskiHBA(const ROMol &mol);
const std::string lipinskiHBDVersion="2.0.0";
//! calculates the standard Lipinski HBA definition
/*!
\param mol the molecule of interest
\return the number of N-H and O-H bonds in the molecule
*/
unsigned int calcLipinskiHBD(const ROMol &mol);
extern const std::string NumRotatableBondsVersion;
unsigned int calcNumRotatableBonds(const ROMol &mol);
extern const std::string NumHBDVersion;
unsigned int calcNumHBD(const ROMol &mol);
extern const std::string NumHBAVersion;
unsigned int calcNumHBA(const ROMol &mol);
extern const std::string NumHeteroatomsVersion;
unsigned int calcNumHeteroatoms(const ROMol &mol);
extern const std::string NumAmideBondsVersion;
unsigned int calcNumAmideBonds(const ROMol &mol);
extern const std::string NumRingsVersion;
unsigned int calcNumRings(const ROMol &mol);
} // end of namespace Descriptors
} //end of namespace RDKit
#endif
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