Module MolKey


Classes

BadMoleculeException
InchiResult
MolIdentifierException
MolKeyResult

Functions

CheckCTAB
ErrorBitsToText
GetInchiForCTAB
GetKeyForCTAB
_ctab_has_atoms
_ctab_remove_chiral_flag
_fix_all
_fix_chemdraw_header
_fix_line_ends
_get_bad_mol_identification_string
_get_chiral_identification_string
_get_identification_string
_get_null_mol_identification_string
_identify
_make_racemate_inchi
_runDoctests
initStruchk

Variables

BAD_SET
CHIRAL_POS
ERROR_DICT
GET_STEREO_RE
INCHI_COMPUTATION_ERROR
INCHI_READWRITE_ERROR
MOL_KEY_VERSION
NULL_MOL
NULL_SMILES_RE
PATTERN_NULL_MOL
RDKIT_CONVERSION_ERROR
T_NULL_MOL
__initCalled
__package__
stereo_code_dict

[hide private]