RDKit: MolDescriptors.h Source File

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MolDescriptors.h
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1//
2// Copyright (C) 2004-2021 Greg Landrum and other RDKit contributors
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
15#include <GraphMol/Descriptors/Crippen.h>
16#include <GraphMol/Descriptors/MolSurf.h>
17#include <GraphMol/Descriptors/Lipinski.h>
18#include <GraphMol/Descriptors/ConnectivityDescriptors.h>
19#include <GraphMol/Descriptors/MQN.h>
20#include <GraphMol/Descriptors/AUTOCORR2D.h>
21
22namespace RDKit {
23class ROMol;
24namespace 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,
36 bool onlyHeavy = false);
37/*!
38 Calculates a molecule's number of heavy (non-hydrogen) atoms
39
40 \param mol the molecule of interest
41
42 \return the number of heavy atoms
43*/
44 RDKIT_DESCRIPTORS_EXPORT extern const std::string NumHeavyAtomsVersion;
45 RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumHeavyAtoms(const ROMol &mol);
46/*!
47 Calculates a molecule's number of atoms
48
49 \param mol the molecule of interest
50
51 \return the number of atoms
52*/
53 RDKIT_DESCRIPTORS_EXPORT extern const std::string NumAtomsVersion;
54 RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAtoms(const ROMol &mol);
55/*!
56 Calculates a molecule's exact molecular weight
57
58 \param mol the molecule of interest
59 \param onlyHeavy (optional) if this is true (the default is false),
60 only heavy atoms will be included in the MW calculation
61
62 \return the exact MW
63*/
64 RDKIT_DESCRIPTORS_EXPORT extern const std::string exactmwVersion;
65 RDKIT_DESCRIPTORS_EXPORT double calcExactMW(const ROMol &mol,
66 bool onlyHeavy = false);
67/*!
68 Calculates a molecule's formula
69
70 \param mol the molecule of interest
71 \param separateIsotopes if true, isotopes will show up separately in the
72 formula. So C[13CH2]O will give the formula: C[13C]H6O
73 \param abbreviateHIsotopes if true, 2H and 3H will be represented as
74 D and T instead of [2H] and [3H]. This only applies if \c separateIsotopes
75 is true
76
77 \return the formula as a string
78*/
79 RDKIT_DESCRIPTORS_EXPORT std::string calcMolFormula(
80 const ROMol &mol, bool separateIsotopes = false,
81 bool abbreviateHIsotopes = true);
82
83} // end of namespace Descriptors
84} // end of namespace RDKit
85
86#endif
AUTOCORR2D.h
ConnectivityDescriptors.h
Use MolDescriptors.h in client code.
Crippen.h
Use MolDescriptors.h in client code.
Lipinski.h
Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code.
MQN.h
Use MolDescriptors.h in client code.
MolSurf.h
Use MolDescriptors.h in client code.
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition export.h:113
RDKit::Descriptors
Definition AtomFeat.h:30
RDKit::Descriptors::NumAtomsVersion
RDKIT_DESCRIPTORS_EXPORT const std::string NumAtomsVersion
RDKit::Descriptors::calcNumHeavyAtoms
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumHeavyAtoms(const ROMol &mol)
RDKit::Descriptors::NumHeavyAtomsVersion
RDKIT_DESCRIPTORS_EXPORT const std::string NumHeavyAtomsVersion
RDKit::Descriptors::calcExactMW
RDKIT_DESCRIPTORS_EXPORT double calcExactMW(const ROMol &mol, bool onlyHeavy=false)
RDKit::Descriptors::calcAMW
RDKIT_DESCRIPTORS_EXPORT double calcAMW(const ROMol &mol, bool onlyHeavy=false)
RDKit::Descriptors::calcMolFormula
RDKIT_DESCRIPTORS_EXPORT std::string calcMolFormula(const ROMol &mol, bool separateIsotopes=false, bool abbreviateHIsotopes=true)
RDKit::Descriptors::exactmwVersion
RDKIT_DESCRIPTORS_EXPORT const std::string exactmwVersion
RDKit::Descriptors::calcNumAtoms
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAtoms(const ROMol &mol)
RDKit::Descriptors::amwVersion
RDKIT_DESCRIPTORS_EXPORT const std::string amwVersion
RDKit
Std stuff.
Definition Abbreviations.h:19