RDKit
Open-source cheminformatics and machine learning.
MolDescriptors.h
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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, bool onlyHeavy = false);
36 /*!
37  Calculates a molecule's exact molecular weight
38 
39  \param mol the molecule of interest
40  \param onlyHeavy (optional) if this is true (the default is false),
41  only heavy atoms will be included in the MW calculation
42 
43  \return the exact MW
44 */
45 RDKIT_DESCRIPTORS_EXPORT extern const std::string exactmwVersion;
46 RDKIT_DESCRIPTORS_EXPORT double calcExactMW(const ROMol &mol, bool onlyHeavy = false);
47 /*!
48  Calculates a molecule's formula
49 
50  \param mol the molecule of interest
51  \param separateIsotopes if true, isotopes will show up separately in the
52  formula. So C[13CH2]O will give the formula: C[13C]H6O
53  \param abbreviateHIsotopes if true, 2H and 3H will be represented as
54  D and T instead of [2H] and [3H]. This only applies if \c separateIsotopes
55  is true
56 
57  \return the formula as a string
58 */
59 RDKIT_DESCRIPTORS_EXPORT std::string calcMolFormula(const ROMol &mol, bool separateIsotopes = false,
60  bool abbreviateHIsotopes = true);
61 
62 } // end of namespace Descriptors
63 } // end of namespace RDKit
64 
65 #endif
Use MolDescriptors.h in client code.
RDKIT_DESCRIPTORS_EXPORT double calcAMW(const ROMol &mol, bool onlyHeavy=false)
RDKIT_DESCRIPTORS_EXPORT double calcExactMW(const ROMol &mol, bool onlyHeavy=false)
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:138
RDKIT_DESCRIPTORS_EXPORT std::string calcMolFormula(const ROMol &mol, bool separateIsotopes=false, bool abbreviateHIsotopes=true)
Use MolDescriptors.h in client code.
Std stuff.
Definition: Atom.h:30
Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code.
RDKIT_DESCRIPTORS_EXPORT const std::string exactmwVersion
Use MolDescriptors.h in client code.
Use MolDescriptors.h in client code.
RDKIT_DESCRIPTORS_EXPORT const std::string amwVersion