def MMFFctab23D(ctab, multi=False):
"""
Generate 3D coordinates from molfile 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 _ctab23D(data, int(multi), True)
def MMFFctab23D():
"""
Generate 3D coordinates from molfile using Merck Molecular 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 _ctab23D(data, multi, True)
def ctab23DView(data, params):
kwargs = dict()
kwargs['multi'] = int(params.get('multi', False))
kwargs['sanitize'] = _parseFlag(params.get('sanitize', True))
kwargs['removeHs'] = _parseFlag(params.get('removeHs', True))
kwargs['strictParsing'] = _parseFlag(params.get('strictParsing', True))
kwargs['mmff'] = _parseFlag(params.get('mmff', False))
return _ctab23D(data, **kwargs)