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OxidationNumbers.h
Go to the documentation of this file.
//
// Copyright (c) 2023, David Cosgrove, CozChemIx Limited
// All rights reserved.
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
//
// Calculate the oxidation numbers (states) of the atoms in a molecule.
// Based on the code at
// https://github.com/syngenta/linchemin/blob/f44fda38e856eaa876483c94284ee6788d2c27f4/src/linchemin/cheminfo/functions.py#L544
// and therefore also subject to the MIT licence as detailed at
// https://github.com/syngenta/linchemin/blob/f44fda38e856eaa876483c94284ee6788d2c27f4/LICENSE
#include <RDGeneral/export.h>
#ifndef RD_OXIDATION_NUMBERS_MAR2023
#define RD_OXIDATION_NUMBERS_MAR2023
namespace RDKit {
class Atom;
class ROMol;
namespace Descriptors {
/*!
* Calculates the oxidation numbers (states) of the atoms in a molecule
* and stores them in the property _OxidationNumber on the atoms. Uses Pauling
* electronegativies.
* This is experimental code, still under development.
*
* @param mol the molecule of interest
*/
RDKIT_DESCRIPTORS_EXPORT void calcOxidationNumbers(const ROMol &mol);
} // end of namespace Descriptors
} // end of namespace RDKit
#endif
RDKit::Atom
The class for representing atoms.
Definition Atom.h:74
RDKit::ROMol
Definition ROMol.h:319
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