RDKit
Open-source cheminformatics and machine learning.
CIPLabeler.h
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1//
2//
3// Copyright (C) 2020 Schrödinger, LLC
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#pragma once
12
13#include <boost/dynamic_bitset.hpp>
14
15#include <RDGeneral/export.h>
16
17namespace RDKit {
18
19class ROMol;
20
21namespace CIPLabeler {
22
23/**
24 * Calculate Stereochemical labels based on an accurate implementation
25 * of the CIP rules.
26 *
27 * This is a C++ port of https://github.com/SiMolecule/centres, which was
28 * originally written by John Mayfield in Java. The original algorithm was
29 * described in:
30 *
31 * Hanson, R. M., Musacchio, S., Mayfield, J. W., Vainio, M. J., Yerin, A.,
32 * Redkin, D. Algorithmic Analysis of Cahn--Ingold--Prelog Rules of
33 * Stereochemistry: Proposals for Revised Rules and a Guide for Machine
34 * Implementation. J. Chem. Inf. Model. 2018, 58, 1755-1765.
35 *
36 * \param mol - the molecule to be labelled.
37 *
38 * \note only atoms with chiral tags and double bonds with proper
39 * bond directions will be labelled.
40 * \note Labels will be stored under the common_properties::_CIPCode
41 * property of the relevant atoms/bonds.
42 */
44
45/**
46 * Overload that allows selecting which atoms and/or bonds will be labeled.
47 *
48 * \param mol - the molecule to be labelled.
49 *
50 * \param atoms - bitset with the atom indexes to be labeled.
51 *
52 * \param bonds - bitset with the bond indexes to be labeled.
53 *
54 */
56 ROMol &mol, const boost::dynamic_bitset<> &atoms,
57 const boost::dynamic_bitset<> &bonds);
58} // namespace CIPLabeler
59} // namespace RDKit
#define RDKIT_CIPLABELER_EXPORT
Definition: export.h:33
RDKIT_CIPLABELER_EXPORT void assignCIPLabels(ROMol &mol)
Std stuff.
Definition: Abbreviations.h:19