RDKit
Open-source cheminformatics and machine learning.
MolDescriptors.h
Go to the documentation of this file.
1 //
2 // Copyright (C) 2004-2010 Greg Landrum and Rational Discovery LLC
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 
11 #include <RDGeneral/export.h>
12 #ifndef _RD_MOLDESCRIPTORS_H_
13 #define _RD_MOLDESCRIPTORS_H_
14 
21 
22 namespace RDKit {
23 class ROMol;
24 namespace Descriptors {
25 /*!
26  Calculates a molecule's average molecular weight
27 
28  \param mol the molecule of interest
29  \param onlyHeavy (optional) if this is true (the default is false),
30  only heavy atoms will be included in the MW calculation
31 
32  \return the AMW
33 */
34 RDKIT_DESCRIPTORS_EXPORT extern const std::string amwVersion;
35 RDKIT_DESCRIPTORS_EXPORT double calcAMW(const ROMol &mol,
36  bool onlyHeavy = false);
37 /*!
38  Calculates a molecule's exact molecular weight
39 
40  \param mol the molecule of interest
41  \param onlyHeavy (optional) if this is true (the default is false),
42  only heavy atoms will be included in the MW calculation
43 
44  \return the exact MW
45 */
46 RDKIT_DESCRIPTORS_EXPORT extern const std::string exactmwVersion;
47 RDKIT_DESCRIPTORS_EXPORT double calcExactMW(const ROMol &mol,
48  bool onlyHeavy = false);
49 /*!
50  Calculates a molecule's formula
51 
52  \param mol the molecule of interest
53  \param separateIsotopes if true, isotopes will show up separately in the
54  formula. So C[13CH2]O will give the formula: C[13C]H6O
55  \param abbreviateHIsotopes if true, 2H and 3H will be represented as
56  D and T instead of [2H] and [3H]. This only applies if \c separateIsotopes
57  is true
58 
59  \return the formula as a string
60 */
62  const ROMol &mol, bool separateIsotopes = false,
63  bool abbreviateHIsotopes = true);
64 
65 } // end of namespace Descriptors
66 } // end of namespace RDKit
67 
68 #endif
MolSurf.h
Use MolDescriptors.h in client code.
Crippen.h
Use MolDescriptors.h in client code.
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:138
RDKit::Descriptors::calcExactMW
RDKIT_DESCRIPTORS_EXPORT double calcExactMW(const ROMol &mol, bool onlyHeavy=false)
RDKit::Descriptors::calcAMW
RDKIT_DESCRIPTORS_EXPORT double calcAMW(const ROMol &mol, bool onlyHeavy=false)
RDKit::Descriptors::calcMolFormula
RDKIT_DESCRIPTORS_EXPORT std::string calcMolFormula(const ROMol &mol, bool separateIsotopes=false, bool abbreviateHIsotopes=true)
ConnectivityDescriptors.h
Use MolDescriptors.h in client code.
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::Descriptors::amwVersion
const RDKIT_DESCRIPTORS_EXPORT std::string amwVersion
MQN.h
Use MolDescriptors.h in client code.
Lipinski.h
Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code.
RDKit::Descriptors::exactmwVersion
const RDKIT_DESCRIPTORS_EXPORT std::string exactmwVersion
AUTOCORR2D.h
export.h