23 extern const std::string
done;
49 bool setLabel(
Atom *atom,
int label, std::set<int> &labels,
int &maxLabel,
76 const RGroupRow &rgr,
const std::string &prefix =
"");
80 const RGroupRows &rgr,
const std::string &prefix =
"");
84 const RGroupColumn &rgr,
const std::string &prefix =
"");
pulls in the core RDKit functionality
The class for representing atoms.
int getAtomicNum() const
returns our atomic number
RWMol is a molecule class that is intended to be edited.
#define RDKIT_RGROUPDECOMPOSITION_EXPORT
std::map< int, Atom * > getRlabels(const RWMol &mol)
Get the RLabels,atom mapping for the current molecule.
std::string labellingToString(Labelling type)
return the user friendly name for the given labelling
const std::string RLABEL_TYPE
const std::string RLABEL_CORE_INDEX
std::map< std::string, ROMOL_SPTR > RGroupRow
std::vector< ROMOL_SPTR > RGroupColumn
bool setLabel(Atom *atom, int label, std::set< int > &labels, int &maxLabel, bool relabel, Labelling type)
void clearInputLabels(Atom *atom)
Remove the user labels from the atom.
std::map< std::string, RGroupColumn > RGroupColumns
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string RLABEL
bool hasDummy(const RWMol &core)
Returns true if the core has a dummy atom.
RDKIT_RGROUPDECOMPOSITION_EXPORT std::string toJSON(const RGroupRow &rgr, const std::string &prefix="")
bool isAnyAtomWithMultipleNeighborsOrNotUserRLabel(const Atom &atom)
bool isAtomWithMultipleNeighborsOrNotUserRLabel(const Atom &atom)
const std::string SIDECHAIN_RLABELS
const unsigned int EMPTY_CORE_LABEL
bool isUserRLabel(const Atom &atom)
Return true if the atom has a user-defined R group label.
std::vector< RGroupRow > RGroupRows