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 
19 
20 namespace RDKit {
21 class ROMol;
22 namespace Descriptors {
23 /*!
24  Calculates a molecule's average molecular weight
25 
26  \param mol the molecule of interest
27  \param onlyHeavy (optional) if this is true (the default is false),
28  only heavy atoms will be included in the MW calculation
29 
30  \return the AMW
31 */
32 extern const std::string amwVersion;
33 double calcAMW(const ROMol &mol, bool onlyHeavy = false);
34 /*!
35  Calculates a molecule's exact molecular weight
36 
37  \param mol the molecule of interest
38  \param onlyHeavy (optional) if this is true (the default is false),
39  only heavy atoms will be included in the MW calculation
40 
41  \return the exact MW
42 */
43 extern const std::string exactmwVersion;
44 double calcExactMW(const ROMol &mol, bool onlyHeavy = false);
45 /*!
46  Calculates a molecule's formula
47 
48  \param mol the molecule of interest
49  \param separateIsotopes if true, isotopes will show up separately in the
50  formula. So C[13CH2]O will give the formula: C[13C]H6O
51  \param abbreviateHIsotopes if true, 2H and 3H will be represented as
52  D and T instead of [2H] and [3H]. This only applies if \c separateIsotopes
53  is true
54 
55  \return the formula as a string
56 */
57 std::string calcMolFormula(const ROMol &mol, bool separateIsotopes = false,
58  bool abbreviateHIsotopes = true);
59 
60 } // end of namespace Descriptors
61 } // end of namespace RDKit
62 
63 #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.
Includes a bunch of functionality for handling Atom and Bond queries.
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)