RDKit: MolDescriptors.h Source File

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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
14 #include <GraphMol/Descriptors/Crippen.h>
15 #include <GraphMol/Descriptors/MolSurf.h>
16 #include <GraphMol/Descriptors/Lipinski.h>
17 #include <GraphMol/Descriptors/ConnectivityDescriptors.h>
18 #include <GraphMol/Descriptors/MQN.h>
19 #include <GraphMol/Descriptors/AUTOCORR2D.h>
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
RDKit::Descriptors::amwVersion
const std::string amwVersion
MolSurf.h
Use MolDescriptors.h in client code.
RDKit::Descriptors::calcExactMW
double calcExactMW(const ROMol &mol, bool onlyHeavy=false)
AUTOCORR2D.h
Crippen.h
Use MolDescriptors.h in client code.
RDKit
Std stuff.
Definition: Atom.h:29
RDKit::Descriptors::exactmwVersion
const std::string exactmwVersion
Lipinski.h
Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code.
MQN.h
Use MolDescriptors.h in client code.
RDKit::Descriptors::calcAMW
double calcAMW(const ROMol &mol, bool onlyHeavy=false)
ConnectivityDescriptors.h
Use MolDescriptors.h in client code.
RDKit::Descriptors::calcMolFormula
std::string calcMolFormula(const ROMol &mol, bool separateIsotopes=false, bool abbreviateHIsotopes=true)