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RDKit
Open-source cheminformatics and machine learning.
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#include <GraphMol/RDKitBase.h>
#include <GraphMol/ChemTransforms/MolFragmenter.h>
#include "RGroupDecomp.h"
#include <map>
Go to the source code of this file.
Namespaces | |
namespace | RDKit |
Std stuff. | |
Enumerations | |
enum class | RDKit::Labelling { RDKit::RGROUP_LABELS , RDKit::ISOTOPE_LABELS , RDKit::ATOMMAP_LABELS , RDKit::INDEX_LABELS , RDKit::DUMMY_LABELS , RDKit::INTERNAL_LABELS } |
Functions | |
std::string | RDKit::labellingToString (Labelling type) |
return the user friendly name for the given labelling | |
std::map< int, Atom * > | RDKit::getRlabels (const RWMol &mol) |
Get the RLabels,atom mapping for the current molecule. | |
void | RDKit::clearInputLabels (Atom *atom) |
Remove the user labels from the atom. | |
bool | RDKit::setLabel (Atom *atom, int label, std::set< int > &labels, int &maxLabel, bool relabel, Labelling type) |
bool | RDKit::hasDummy (const RWMol &core) |
Returns true if the core has a dummy atom. | |
bool | RDKit::isAtomWithMultipleNeighborsOrNotDummyRGroupAttachment (const Atom &atom) |
bool | RDKit::isUserRLabel (const Atom &atom) |
Return true if the atom has a user-defined R group label. | |
bool | RDKit::isDummyRGroupAttachment (const Atom &atom) |
bool | RDKit::isAnyAtomWithMultipleNeighborsOrNotUserRLabel (const Atom &atom) |
RDKIT_RGROUPDECOMPOSITION_EXPORT std::string | RDKit::toJSON (const RGroupRow &rgr, const std::string &prefix="") |
RDKIT_RGROUPDECOMPOSITION_EXPORT std::string | RDKit::toJSON (const RGroupRows &rgr, const std::string &prefix="") |
RDKIT_RGROUPDECOMPOSITION_EXPORT std::string | RDKit::toJSON (const RGroupColumn &rgr, const std::string &prefix="") |
RDKIT_RGROUPDECOMPOSITION_EXPORT void | RDKit::relabelMappedDummies (ROMol &mol, unsigned int inputLabels=AtomMap|Isotope|MDLRGroup, unsigned int outputLabels=MDLRGroup) |
Variables | |
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string | RDKit::RLABEL |
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string | RDKit::RLABEL_TYPE |
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string | RDKit::RLABEL_CORE_INDEX |
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string | RDKit::SIDECHAIN_RLABELS |
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string | RDKit::done |
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string | RDKit::UNLABELED_CORE_ATTACHMENT |
const unsigned int | RDKit::EMPTY_CORE_LABEL = -100000 |