def chemspectra_predict_by_peaks_form():
layout = request.form.get('layout', default=None)
peaks = request.form.get('peaks', default='{}')
peaks = json.loads(peaks)
shift = request.form.get('shift', default='{}')
shift = json.loads(shift)
molfile = FileContainer(request.files['molfile'])
mm = MoleculeModel(molfile, layout, decorate=True)
if not peaks:
spectrum = FileContainer(request.files['spectrum'])
if spectrum and layout == '13C':
cv = TraModel(spectrum, molfile=molfile, params={'ext': 'jdx'}).to_converter()
peaks = parse_array_to_dict_xys(cv.edit_peaks)
if (not peaks) or (not molfile):
abort(400)
outcome = InferModel.predict_nmr(
mm=mm,
layout=layout,
peaks=peaks,
shift=shift
)
if outcome:
return jsonify(outcome)
abort(400)
def __simulate_nmr(jbcv, molfile):
layout = jbcv.ncl
mm = MoleculeModel(molfile, layout, decorate=True)
jbcv.simu_peaks = InferModel.simulate_nmr(
mm=mm,
layout=layout,
)
return jbcv
def __simulate_nmr(jbcv, molfile):
layout = jbcv.ncl
mm = None
try:
mm = MoleculeModel(molfile, layout, decorate=True)
except Exception as error:
return {'invalid_molfile': True}
jbcv.simu_peaks = InferModel.simulate_nmr(
mm=mm,
layout=layout,
)
return jbcv
def chemspectra_predict_infrared():
layout = request.form.get('layout', default=None)
spectrum = FileContainer(request.files['spectrum'])
molfile = FileContainer(request.files['molfile'])
mm = MoleculeModel(molfile, layout)
outcome = InferModel.predict_ir(
mm=mm,
spectrum=spectrum
)
if outcome:
return jsonify(outcome)
abort(400)
def chemspectra_predict_ms():
layout = request.form.get('layout', default=None)
spectrum = FileContainer(request.files['spectrum'])
molfile = FileContainer(request.files['molfile'])
mm = MoleculeModel(molfile, layout)
tm = TraModel(spectrum, molfile=None, params={'ext': 'jdx'}).to_composer()
outcome = InferModel.predict_ms(
mm=mm,
tm=tm
)
if outcome:
return jsonify(outcome)
abort(400)
def chemspectra_predict_by_peaks_json():
payload = request.json
layout = payload.get('layout')
peaks = payload.get('peaks')
shift = payload.get('shift')
molfile = FileContainer().from_str(payload.get('molfile'))
mm = MoleculeModel(molfile, layout, decorate=True)
outcome = InferModel.predict_nmr(
mm=mm,
layout=layout,
peaks=peaks,
shift=shift
)
if outcome:
return jsonify(outcome)
abort(400)