Exemplos de _smiles2ctab em Python

Exemplo n.º 1

Arquivo: views.py Projeto: jir322/chembl_beaker

def smiles2ctab():
    """
Converts SMILES to CTAB. This method accepts single or multiple SMILES or *.smi file.
    """

    data = request.body.read()
    if not data.startswith('SMILES Name'):
        data = "SMILES Name\n" + data
    return _smiles2ctab(data)

Exemplo n.º 2

Arquivo: views.py Projeto: jir322/chembl_beaker

def smiles2ctab():
    """
Converts SMILES to CTAB. This method accepts single or multiple SMILES or *.smi file.
    """

    data = request.body.read()
    if not data.startswith('SMILES Name'):
        data = "SMILES Name\n" + data
    return _smiles2ctab(data)

Exemplo n.º 3

Arquivo: views.py Projeto: jir322/chembl_beaker

def smiles2ctab(smiles):
    """
Converts SMILES to CTAB. This method accepts urlsafe_base64 encoded string containing single or multiple SMILES
optionally containing header line, specific to *.smi format.
    """

    data = base64.urlsafe_b64decode(smiles)
    if not data.startswith('SMILES Name'):
        data = "SMILES Name\n" + data
    return _smiles2ctab(data)

Exemplo n.º 4

Arquivo: views.py Projeto: jir322/chembl_beaker

def smiles2ctab(smiles):
    """
Converts SMILES to CTAB. This method accepts urlsafe_base64 encoded string containing single or multiple SMILES
optionally containing header line, specific to *.smi format.
    """

    data = base64.urlsafe_b64decode(smiles)
    if not data.startswith('SMILES Name'):
        data = "SMILES Name\n" + data
    return _smiles2ctab(data)

Exemplo n.º 5

Arquivo: views.py Projeto: bkbonde/chembl_beaker

def smiles2ctabView(data, params):
    kwargs = dict()
    kwargs['computeCoords'] = _parseFlag(params.get('computeCoords', True))
    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))

    if params.get('titleLine') is None and not data.startswith('SMILES Name'):
        kwargs['titleLine'] = False
    else:
        kwargs['titleLine'] = _parseFlag(params.get('titleLine', True))

    return _smiles2ctab(data, **kwargs)

Exemplo n.º 6

Arquivo: views.py Projeto: nclopezo/chembl_beaker

def smiles2ctabView(data, params):
    kwargs = dict()
    kwargs['computeCoords'] = _parseFlag(params.get('computeCoords', True))
    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))

    if params.get('titleLine') is None and not data.startswith('SMILES Name'):
        kwargs['titleLine'] = False
    else:
        kwargs['titleLine'] = _parseFlag(params.get('titleLine', True))

    return _smiles2ctab(data, **kwargs)