def molExport():
"""
Implements Marvin 4 js MolConvert web service. Converts compound from one format to another, including Marvin's
*.mrv.
"""
params = json.loads(request.body.read())
structure = params['structure']
input_f = params.get('inputFormat')
output_f = params.get('parameters', 'mrv')
res = _molExport(structure, input=input_f, output=output_f)
response.content_type = 'application/json'
return json.dumps(res)
def molExport():
"""
Implements Marvin 4 js MolConvert web service. Converts compound from one format to another, including Marvin's
*.mrv.
"""
params = json.loads(request.body.read())
structure = params['structure']
input_f = params.get('inputFormat')
output_f = params.get('parameters','mrv')
res = _molExport(structure, input=input_f, output=output_f)
response.content_type = 'application/json'
return json.dumps(res)
def hydrogenize():
"""
Implements Marvin 4 js Hydrogenize web service. Adds or removes hydrogen atoms. The compound is in
Marvin's *.mrv format. Dim is an optional parameter specifying if 2D or 3D coordinates should be computed
"""
params = json.loads(request.body.read())
structure = params['structure']
input_format = params.get('inputFormat', 'mrv')
parameters = params.get('parameters')
method = 'hydrogenize'
if parameters:
method = parameters.get('method', 'hydrogenize')
method = method.lower()
response.content_type = 'text/plain'
return _hydrogenize(_molExport(structure, input=input_format, output='mol')["structure"], method == 'hydrogenize')
def hydrogenize():
"""
Implements Marvin 4 js Hydrogenize web service. Adds or removes hydrogen atoms. The compound is in
Marvin's *.mrv format. Dim is an optional parameter specifying if 2D or 3D coordinates should be computed
"""
params = json.loads(request.body.read())
structure = params['structure']
input_format = params.get('inputFormat', 'mrv')
parameters = params.get('parameters')
method = 'hydrogenize'
if parameters:
method = parameters.get('method', 'hydrogenize')
method = method.lower()
response.content_type = 'text/plain'
return _hydrogenize(_molExport(structure, input=input_format, output='mol')["structure"], method == 'hydrogenize')
def molExport():
"""
Implements Marvin 4 js MolConvert web service. Converts compound from one format to another, including Marvin's
*.mrv.
curl '${BEAKER_ROOT_URL}/molExport' --data '{"structure":"O.CCN1C(=O)c2cccc3c(ccc(C1=O)c23)N4C=C5CN67CCCN8CCN9%10
CCCN(CC6)[Cu]789(N%11=NN(C=C%11C%10)c%12ccc%13C(=O)N(CC)C(=O)c%14cccc%12c%13%14)N5=N4.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)
(=O)=O", "parameters":"mrv"}'
"""
params = json.loads(request.body.read())
structure = params['structure']
input_f = params.get('inputFormat')
output_f = params.get('parameters', 'mrv')
res = _molExport(structure, input=input_f, output=output_f)
response.content_type = 'application/json'
return json.dumps(res)
