11 #ifndef _RD_PROXIMITYBONDS_H_ 12 #define _RD_PROXIMITYBONDS_H_ 25 #endif // _RD_PROXIMITYBONDS_H_ static const unsigned int ctdIGNORE_H_H_CONTACTS
#define RDKIT_FILEPARSERS_EXPORT
RWMol is a molecule class that is intended to be edited.
RDKIT_FILEPARSERS_EXPORT void StandardPDBResidueBondOrders(RWMol *mol)
RDKIT_FILEPARSERS_EXPORT bool IsBlacklistedPair(Atom *beg_atom, Atom *end_atom)
RDKIT_FILEPARSERS_EXPORT bool SamePDBResidue(AtomPDBResidueInfo *p, AtomPDBResidueInfo *q)
Captures atom-level information about peptide residues.
The class for representing atoms.
RDKIT_FILEPARSERS_EXPORT void ConnectTheDots(RWMol *mol, unsigned int flags=0)
Defines the editable molecule class RWMol.