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aef426b247
* Skip dative bonds when calculating oxidation numbers. * Add extra test file. --------- Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
41 lines
1.3 KiB
C++
41 lines
1.3 KiB
C++
//
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// Copyright (c) 2023, David Cosgrove, CozChemIx Limited
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// All rights reserved.
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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//
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// Calculate the oxidation numbers (states) of the atoms in a molecule.
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// Based on the code at
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// https://github.com/syngenta/linchemin/blob/f44fda38e856eaa876483c94284ee6788d2c27f4/src/linchemin/cheminfo/functions.py#L544
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// and therefore also subject to the MIT licence as detailed at
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// https://github.com/syngenta/linchemin/blob/f44fda38e856eaa876483c94284ee6788d2c27f4/LICENSE
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#include <RDGeneral/export.h>
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#ifndef RD_OXIDATION_NUMBERS_MAR2023
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#define RD_OXIDATION_NUMBERS_MAR2023
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namespace RDKit {
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class Atom;
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class ROMol;
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namespace Descriptors {
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/*!
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* Calculates the oxidation numbers (states) of the atoms in a molecule
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* and stores them in the property _OxidationNumber on the atoms. Uses Pauling
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* electronegativies.
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* This is experimental code, still under development.
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*
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* @param mol the molecule of interest
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*/
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RDKIT_DESCRIPTORS_EXPORT void calcOxidationNumbers(const ROMol &mol);
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} // end of namespace Descriptors
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} // end of namespace RDKit
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#endif
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