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