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 #ifndef _RD_MOLDESCRIPTORS_H_
12 #define _RD_MOLDESCRIPTORS_H_
13 
20 
21 namespace RDKit {
22 class ROMol;
23 namespace Descriptors {
24 /*!
25  Calculates a molecule's average molecular weight
26 
27  \param mol the molecule of interest
28  \param onlyHeavy (optional) if this is true (the default is false),
29  only heavy atoms will be included in the MW calculation
30 
31  \return the AMW
32 */
33 extern const std::string amwVersion;
34 double calcAMW(const ROMol &mol, bool onlyHeavy = false);
35 /*!
36  Calculates a molecule's exact molecular weight
37 
38  \param mol the molecule of interest
39  \param onlyHeavy (optional) if this is true (the default is false),
40  only heavy atoms will be included in the MW calculation
41 
42  \return the exact MW
43 */
44 extern const std::string exactmwVersion;
45 double calcExactMW(const ROMol &mol, bool onlyHeavy = false);
46 /*!
47  Calculates a molecule's formula
48 
49  \param mol the molecule of interest
50  \param separateIsotopes if true, isotopes will show up separately in the
51  formula. So C[13CH2]O will give the formula: C[13C]H6O
52  \param abbreviateHIsotopes if true, 2H and 3H will be represented as
53  D and T instead of [2H] and [3H]. This only applies if \c separateIsotopes
54  is true
55 
56  \return the formula as a string
57 */
58 std::string calcMolFormula(const ROMol &mol, bool separateIsotopes = false,
59  bool abbreviateHIsotopes = true);
60 
61 } // end of namespace Descriptors
62 } // end of namespace RDKit
63 
64 #endif
const std::string amwVersion
Use MolDescriptors.h in client code.
double calcExactMW(const ROMol &mol, bool onlyHeavy=false)
Use MolDescriptors.h in client code.
Std stuff.
Definition: Atom.h:29
const std::string exactmwVersion
Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code.
Use MolDescriptors.h in client code.
double calcAMW(const ROMol &mol, bool onlyHeavy=false)
Use MolDescriptors.h in client code.
std::string calcMolFormula(const ROMol &mol, bool separateIsotopes=false, bool abbreviateHIsotopes=true)