def _canonicalize_smiles(data, computeCoords=False, in_delimiter=' ', smilesColumn=0, nameColumn=1, titleLine=True,
sanitize=True, out_delimiter=' ', nameHeader='Name', includeHeader=True, isomericSmiles=False,
kekuleSmiles=False):
return _getSMILESString(_parseSMILESData(data, computeCoords=computeCoords, delimiter=in_delimiter,
smilesColumn=smilesColumn, nameColumn=nameColumn, titleLine=titleLine,
sanitize=sanitize),
delimiter=out_delimiter, nameHeader=nameHeader, includeHeader=includeHeader,
isomericSmiles=isomericSmiles, kekuleSmiles=kekuleSmiles)
def _ctab2smiles(data,
sanitize=True,
removeHs=True,
strictParsing=True,
delimiter=' ',
nameHeader='Name',
includeHeader=True,
isomericSmiles=False,
kekuleSmiles=False):
return _getSMILESString(_parseMolData(data,
sanitize=sanitize,
removeHs=removeHs,
strictParsing=strictParsing),
delimiter=delimiter,
nameHeader=nameHeader,
includeHeader=includeHeader,
isomericSmiles=isomericSmiles,
kekuleSmiles=kekuleSmiles)
def _canonicalize_smiles(data,
computeCoords=False,
in_delimiter=' ',
smilesColumn=0,
nameColumn=1,
titleLine=True,
sanitize=True,
out_delimiter=' ',
nameHeader='Name',
includeHeader=True,
isomericSmiles=False,
kekuleSmiles=False):
return _getSMILESString(_parseSMILESData(data,
computeCoords=computeCoords,
delimiter=in_delimiter,
smilesColumn=smilesColumn,
nameColumn=nameColumn,
titleLine=titleLine,
sanitize=sanitize),
delimiter=out_delimiter,
nameHeader=nameHeader,
includeHeader=includeHeader,
isomericSmiles=isomericSmiles,
kekuleSmiles=kekuleSmiles)
def _ctab2smiles(data, sanitize=True, removeHs=True, strictParsing=True, delimiter=' ', nameHeader='Name',
includeHeader=True, isomericSmiles=False, kekuleSmiles=False):
return _getSMILESString(_parseMolData(data, sanitize=sanitize, removeHs=removeHs, strictParsing=strictParsing),
delimiter=delimiter, nameHeader=nameHeader, includeHeader=includeHeader,
isomericSmiles=isomericSmiles, kekuleSmiles=kekuleSmiles)
def _ctab2smiles(data):
return _getSMILESString(_parseMolData(data))
def _canonicalize_smiles(data):
return _getSMILESString(_parseSMILESData(data))
def _ctab2smiles(data):
return _getSMILESString(_parseMolData(data))
def _canonicalize_smiles(data):
return _getSMILESString(_parseSMILESData(data))
