def similarity(request):
if request.method == 'POST':
smiles = request.POST.get("smiles", None)
method = request.POST.get('similarity_method', None)
threshold = request.POST.get('threshold', None)
searched_image = create_compound_image(smiles, smiles=True)
if searched_image:
searched_img_tag = create_image_tag(searched_image)
returned_compounds = similarity_search(smiles,
method=method.lower(),
threshold=float(threshold))
if not returned_compounds:
return render(
request, 'cmpd_reg/similarity.html', {
'searched_smiles': smiles,
'searched_compound_image': searched_img_tag,
'no_matches': True,
})
matched_output = []
id_list = []
for structure in returned_compounds:
cmpd_obj = {}
cmpd_obj['id'] = str(structure.id)
id_list.append(str(structure.id))
cmpd_obj['smiles'] = structure.smiles
cmpd_obj['inchi'] = structure.inchi
cmpd_obj['property'] = structure.property
pil_image = create_compound_image(structure.molecule)
cmpd_obj['image'] = create_image_tag(pil_image)
matched_output.append(cmpd_obj)
return render(
request, 'cmpd_reg/similarity.html', {
'searched_smiles':
smiles,
'searched_compound_image':
searched_img_tag,
'matched_structures':
matched_output,
'id_list':
mark_safe(json.dumps(id_list, cls=DjangoJSONEncoder)),
})
else:
return render(
request, 'cmpd_reg/similarity.html', {
'smiles_error':
"Error! Could not convert SMILES '{}' to image".format(
smiles),
})
return render(request, 'cmpd_reg/similarity.html', {})
def creg_index(request):
if request.method == 'POST':
smiles = request.POST.get("smiles", None)
inchi = request.POST.get("inchi", False)
inchi_check = True if inchi == 'on' else False
if not smiles:
return render(request, 'cmpd_reg/cmpd-reg.html', {})
try:
result_compound, is_new = get_or_create_compound(
smiles, clean=True, inchi_standard=inchi_check)
except Exception, e:
print str(e)
return render(
request, 'cmpd_reg/cmpd-reg.html', {
'smiles_error':
"Error! Could not convert SMILES '{}' to molecule object".
format(smiles),
})
searched_image = create_compound_image(smiles, smiles=True)
if searched_image:
img_tag = create_image_tag(searched_image)
return render(
request, 'cmpd_reg/cmpd-reg.html', {
'searched_smiles': smiles,
'searched_compound_image': img_tag,
'returned_compound': str(result_compound.id),
'is_new': str(is_new),
})
else:
return render(
request, 'cmpd_reg/cmpd-reg.html', {
'smiles_error':
"Error! Could not convert SMILES '{}' to image".format(
smiles),
})
def creg_index(request):
if request.method == 'POST':
smiles = request.POST.get("smiles", None)
inchi = request.POST.get("inchi", False)
inchi_check = True if inchi == 'on' else False
if not smiles:
return render(request, 'cmpd_reg/cmpd-reg.html', {})
try:
result_compound, is_new = get_or_create_compound(smiles, clean=True, inchi_standard=inchi_check)
except Exception, e:
print str(e)
return render(request, 'cmpd_reg/cmpd-reg.html', {
'smiles_error': "Error! Could not convert SMILES '{}' to molecule object".format(smiles),
})
searched_image = create_compound_image(smiles, smiles=True)
if searched_image:
img_tag = create_image_tag(searched_image)
return render(request, 'cmpd_reg/cmpd-reg.html', {
'searched_smiles': smiles,
'searched_compound_image': img_tag,
'returned_compound': str(result_compound.id),
'is_new': str(is_new),
})
else:
return render(request, 'cmpd_reg/cmpd-reg.html', {
'smiles_error': "Error! Could not convert SMILES '{}' to image".format(smiles),
})
def similarity(request):
if request.method == 'POST':
smiles = request.POST.get("smiles", None)
method = request.POST.get('similarity_method', None)
threshold = request.POST.get('threshold', None)
searched_image = create_compound_image(smiles, smiles=True)
if searched_image:
searched_img_tag = create_image_tag(searched_image)
returned_compounds = similarity_search(smiles, method=method.lower(), threshold=float(threshold))
if not returned_compounds:
return render(request, 'cmpd_reg/similarity.html', {
'searched_smiles': smiles,
'searched_compound_image': searched_img_tag,
'no_matches': True,
})
matched_output = []
id_list = []
for structure in returned_compounds:
cmpd_obj = {}
cmpd_obj['id'] = str(structure.id)
id_list.append(str(structure.id))
cmpd_obj['smiles'] = structure.smiles
cmpd_obj['inchi'] = structure.inchi
cmpd_obj['property'] = structure.property
pil_image = create_compound_image(structure.molecule)
cmpd_obj['image'] = create_image_tag(pil_image)
matched_output.append(cmpd_obj)
return render(request, 'cmpd_reg/similarity.html', {
'searched_smiles': smiles,
'searched_compound_image': searched_img_tag,
'matched_structures': matched_output,
'id_list': mark_safe(json.dumps(id_list, cls=DjangoJSONEncoder)),
})
else:
return render(request, 'cmpd_reg/similarity.html', {
'smiles_error': "Error! Could not convert SMILES '{}' to image".format(smiles),
})
return render(request, 'cmpd_reg/similarity.html', {})
def substructure(request):
if request.method == 'POST':
smiles = request.POST.get("smiles", None)
smarts = request.POST.get("smarts", None)
search_type = request.POST.get("search_type", None)
search_type_options = {'Normal': False, 'Inverted': True}
if smarts:
print "Using SMARTS pattern: {}".format(smarts)
matched_substructures = substructure_search(
smarts,
is_smarts=True,
inverted=search_type_options[search_type])
if not matched_substructures:
return render(request, 'cmpd_reg/substructure.html', {
'searched_smiles': smarts,
'no_matches': True,
})
matched_output = []
id_list = []
for substruct in matched_substructures:
cmpd_obj = {}
cmpd_obj['id'] = str(substruct.id)
id_list.append(str(substruct.id))
cmpd_obj['smiles'] = substruct.smiles
cmpd_obj['inchi'] = substruct.inchi
cmpd_obj['property'] = substruct.property
pil_image = create_substruct_image(substruct.molecule, smarts)
cmpd_obj['image'] = create_image_tag(pil_image)
matched_output.append(cmpd_obj)
return render(
request, 'cmpd_reg/substructure.html', {
'searched_smiles':
smarts,
'matched_substructures':
matched_output,
'id_list':
mark_safe(json.dumps(id_list, cls=DjangoJSONEncoder)),
})
searched_image = create_compound_image(smiles, smiles=True)
if searched_image:
searched_img_tag = create_image_tag(searched_image)
matched_substructures = substructure_search(
smiles, inverted=search_type_options[search_type])
if not matched_substructures:
return render(
request, 'cmpd_reg/substructure.html', {
'searched_smiles': smiles,
'searched_compound_image': searched_img_tag,
'no_matches': True,
})
matched_output = []
id_list = []
for substruct in matched_substructures:
cmpd_obj = {}
cmpd_obj['id'] = str(substruct.id)
id_list.append(str(substruct.id))
cmpd_obj['smiles'] = substruct.smiles
cmpd_obj['inchi'] = substruct.inchi
cmpd_obj['property'] = substruct.property
pil_image = create_substruct_image(substruct.molecule, smiles)
cmpd_obj['image'] = create_image_tag(pil_image)
matched_output.append(cmpd_obj)
return render(
request, 'cmpd_reg/substructure.html', {
'searched_smiles':
smiles,
'searched_compound_image':
searched_img_tag,
'matched_substructures':
matched_output,
'id_list':
mark_safe(json.dumps(id_list, cls=DjangoJSONEncoder)),
})
else:
return render(
request, 'cmpd_reg/substructure.html', {
'smiles_error':
"Error! Could not convert SMILES '{}' to image".format(
smiles),
})
return render(request, 'cmpd_reg/substructure.html', {})
def substructure(request):
if request.method == 'POST':
smiles = request.POST.get("smiles", None)
smarts = request.POST.get("smarts", None)
search_type = request.POST.get("search_type", None)
search_type_options = {
'Normal': False,
'Inverted': True
}
if smarts:
print "Using SMARTS pattern: {}".format(smarts)
matched_substructures = substructure_search(smarts, is_smarts=True, inverted=search_type_options[search_type])
if not matched_substructures:
return render(request, 'cmpd_reg/substructure.html', {
'searched_smiles': smarts,
'no_matches': True,
})
matched_output = []
id_list = []
for substruct in matched_substructures:
cmpd_obj = {}
cmpd_obj['id'] = str(substruct.id)
id_list.append(str(substruct.id))
cmpd_obj['smiles'] = substruct.smiles
cmpd_obj['inchi'] = substruct.inchi
cmpd_obj['property'] = substruct.property
pil_image = create_substruct_image(substruct.molecule, smarts)
cmpd_obj['image'] = create_image_tag(pil_image)
matched_output.append(cmpd_obj)
return render(request, 'cmpd_reg/substructure.html', {
'searched_smiles': smarts,
'matched_substructures': matched_output,
'id_list': mark_safe(json.dumps(id_list, cls=DjangoJSONEncoder)),
})
searched_image = create_compound_image(smiles, smiles=True)
if searched_image:
searched_img_tag = create_image_tag(searched_image)
matched_substructures = substructure_search(smiles, inverted=search_type_options[search_type])
if not matched_substructures:
return render(request, 'cmpd_reg/substructure.html', {
'searched_smiles': smiles,
'searched_compound_image': searched_img_tag,
'no_matches': True,
})
matched_output = []
id_list = []
for substruct in matched_substructures:
cmpd_obj = {}
cmpd_obj['id'] = str(substruct.id)
id_list.append(str(substruct.id))
cmpd_obj['smiles'] = substruct.smiles
cmpd_obj['inchi'] = substruct.inchi
cmpd_obj['property'] = substruct.property
pil_image = create_substruct_image(substruct.molecule, smiles)
cmpd_obj['image'] = create_image_tag(pil_image)
matched_output.append(cmpd_obj)
return render(request, 'cmpd_reg/substructure.html', {
'searched_smiles': smiles,
'searched_compound_image': searched_img_tag,
'matched_substructures': matched_output,
'id_list': mark_safe(json.dumps(id_list, cls=DjangoJSONEncoder)),
})
else:
return render(request, 'cmpd_reg/substructure.html', {
'smiles_error': "Error! Could not convert SMILES '{}' to image".format(smiles),
})
return render(request, 'cmpd_reg/substructure.html', {})