RDKit: OxidationNumbers.h Source File

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OxidationNumbers.h
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1//
2// Copyright (c) 2023, David Cosgrove, CozChemIx Limited
3// All rights reserved.
4//
5// @@ All Rights Reserved @@
6// This file is part of the RDKit.
7// The contents are covered by the terms of the BSD license
8// which is included in the file license.txt, found at the root
9// of the RDKit source tree.
10//
11//
12// Calculate the oxidation numbers (states) of the atoms in a molecule.
13// Based on the code at
14// https://github.com/syngenta/linchemin/blob/f44fda38e856eaa876483c94284ee6788d2c27f4/src/linchemin/cheminfo/functions.py#L544
15// and therefore also subject to the MIT licence as detailed at
16// https://github.com/syngenta/linchemin/blob/f44fda38e856eaa876483c94284ee6788d2c27f4/LICENSE
17
18#include <RDGeneral/export.h>
19
20#ifndef RD_OXIDATION_NUMBERS_MAR2023
21#define RD_OXIDATION_NUMBERS_MAR2023
22
23namespace RDKit {
24class Atom;
25class ROMol;
26namespace Descriptors {
27
28/*!
29 * Calculates the oxidation numbers (states) of the atoms in a molecule
30 * and stores them in the property _OxidationNumber on the atoms. Uses Pauling
31 * electronegativies.
32 * This is experimental code, still under development.
33 *
34 * @param mol the molecule of interest
35 */
36 RDKIT_DESCRIPTORS_EXPORT void calcOxidationNumbers(const ROMol &mol);
37
38} // end of namespace Descriptors
39} // end of namespace RDKit
40#endif
RDKit::Atom
The class for representing atoms.
Definition Atom.h:74
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::calcOxidationNumbers
RDKIT_DESCRIPTORS_EXPORT void calcOxidationNumbers(const ROMol &mol)
RDKit
Std stuff.
Definition Abbreviations.h:19