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