RDKit
Open-source cheminformatics and machine learning.
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 
23 namespace RDKit {
24 class Atom;
25 class ROMol;
26 namespace 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  */
37 
38 } // end of namespace Descriptors
39 } // end of namespace RDKit
40 #endif
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:105
RDKIT_DESCRIPTORS_EXPORT void calcOxidationNumbers(const ROMol &mol)
Std stuff.
Definition: Abbreviations.h:19