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//
// Copyright (C) 2017 Novartis Institutes for BioMedical Research
//
// @@ 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.
//
#ifndef RGROUP_UTILS
#define RGROUP_UTILS
#include <GraphMol/RDKitBase.h>
#include <map>
namespace RDKit {
extern const std::string RLABEL;
extern const std::string SIDECHAIN_RLABELS;
extern const std::string done;
const unsigned int EMPTY_CORE_LABEL = -100000;
// Various places where rgroups can be labeled
// the order of precedence
enum class Labelling {
RGROUP_LABELS,
ISOTOPE_LABELS,
ATOMMAP_LABELS,
INDEX_LABELS,
DUMMY_LABELS,
INTERNAL_LABELS
};
//! return the user friendly name for the given labelling
std::string labellingToString(Labelling type);
//! Get the RLabels,atom mapping for the current molecule
std::map<int, Atom *> getRlabels(const RWMol &mol);
//! Remove the user labels from the atom
void clearInputLabels(Atom *atom);
//! Set the rgroup label for the current atom, this also sets the
// appropriate MDL or other label
bool setLabel(Atom *atom, int label, std::set<int> &labels, int &maxLabel,
bool relabel, Labelling type);
//! Returns true if the core has a dummy atom
bool hasDummy(const RWMol &core);
}
#endif
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