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61 lines
1.9 KiB
C++
61 lines
1.9 KiB
C++
//
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// Copyright (C) 2004-2010 Greg Landrum and Rational Discovery LLC
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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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#ifndef _RD_MOLDESCRIPTORS_H_
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#define _RD_MOLDESCRIPTORS_H_
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#include <GraphMol/Descriptors/Crippen.h>
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#include <GraphMol/Descriptors/MolSurf.h>
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#include <GraphMol/Descriptors/Lipinski.h>
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#include <GraphMol/Descriptors/ConnectivityDescriptors.h>
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#include <GraphMol/Descriptors/MQN.h>
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namespace RDKit{
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class ROMol;
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namespace Descriptors {
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/*!
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Calculates a molecule's average molecular weight
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\param mol the molecule of interest
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\param onlyHeavy (optional) if this is true (the default is false),
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only heavy atoms will be included in the MW calculation
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\return the AMW
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*/
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double calcAMW(const ROMol &mol,bool onlyHeavy=false);
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/*!
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Calculates a molecule's exact molecular weight
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\param mol the molecule of interest
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\param onlyHeavy (optional) if this is true (the default is false),
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only heavy atoms will be included in the MW calculation
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\return the exact MW
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*/
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double calcExactMW(const ROMol &mol,bool onlyHeavy=false);
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/*!
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Calculates a molecule's formula
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\param mol the molecule of interest
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\param separateIsotopes if true, isotopes will show up separately in the
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formula. So C[13CH2]O will give the formula: C[13C]H6O
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\param abbreviateHIsotopes if true, 2H and 3H will be represented as
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D and T instead of [2H] and [3H]. This only applies if \c separateIsotopes
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is true
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\return the formula as a string
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*/
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std::string calcMolFormula(const ROMol &mol,bool separateIsotopes=false,bool abbreviateHIsotopes=true);
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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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