def MMFFsmiles23D(ctab, multi=False):
"""
Generate 3D coordinates from SMILES using Merck Molecular Force Field.
CTAB is urlsafe_base64 encoded string containing single molfile or concatenation of multiple molfiles.
"""
data = base64.urlsafe_b64decode(ctab)
return _smiles23D(data, int(multi), True)
def smiles23D():
"""
Generate 3D coordinates from SMILES using Universal Force Field.
CTAB is either single molfile or SDF file.
"""
multi = int(request.forms.get('multi', False))
data = request.files.values()[0].file.read() if len(request.files) else request.body.read()
return _smiles23D(data, multi, False)
def smiles23DView(data, params):
kwargs = dict()
kwargs['multi'] = int(params.get('multi', False))
kwargs['computeCoords'] = _parseFlag(params.get('computeCoords', False))
kwargs['delimiter'] = params.get('delimiter', ' ')
kwargs['smilesColumn'] = int(params.get('smilesColumn', 0))
kwargs['nameColumn'] = int(params.get('nameColumn', 1))
kwargs['sanitize'] = _parseFlag(params.get('sanitize', True))
kwargs['mmff'] = _parseFlag(params.get('mmff', False))
if params.get('titleLine') is None and not data.startswith('SMILES Name'):
kwargs['titleLine'] = False
else:
kwargs['titleLine'] = _parseFlag(params.get('titleLine', True))
return _smiles23D(data, **kwargs)