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 bulk_loader(request):
if request.method == "POST":
inchi = request.POST.get("inchi", False)
inchi_check = True if inchi == 'on' else False
output_stats = {'new':0,'existing':0,'errors':{'count':0,'report':[]}}
reader = csv.DictReader(request.FILES['file'])
row_count = 1
for row in reader:
row_count += 1
if 'SMILES' not in row.keys():
return render(request, 'cmpd_reg/bulk_loader.html', {
'load_error': "Error! CSV must contain a column header named 'SMILES'"
})
try:
_, is_new = get_or_create_compound(row['SMILES'], clean=True, inchi_standard=inchi_check)
if is_new:
output_stats['new'] += 1
else:
output_stats['existing'] += 1
except Exception, e:
print str(e)
output_stats['errors']['count'] += 1
output_stats['errors']['report'].append({'smiles':row['SMILES'],'msg':str(e),'row':str(row_count)})
return render(request, 'cmpd_reg/bulk_loader.html', {
'load_results': output_stats
})
def bulk_loader(request):
if request.method == "POST":
inchi = request.POST.get("inchi", False)
inchi_check = True if inchi == 'on' else False
output_stats = {
'new': 0,
'existing': 0,
'errors': {
'count': 0,
'report': []
}
}
reader = csv.DictReader(request.FILES['file'])
row_count = 1
for row in reader:
row_count += 1
if 'SMILES' not in row.keys():
return render(
request, 'cmpd_reg/bulk_loader.html', {
'load_error':
"Error! CSV must contain a column header named 'SMILES'"
})
try:
_, is_new = get_or_create_compound(row['SMILES'],
clean=True,
inchi_standard=inchi_check)
if is_new:
output_stats['new'] += 1
else:
output_stats['existing'] += 1
except Exception, e:
print str(e)
output_stats['errors']['count'] += 1
output_stats['errors']['report'].append({
'smiles': row['SMILES'],
'msg': str(e),
'row': str(row_count)
})
return render(request, 'cmpd_reg/bulk_loader.html',
{'load_results': output_stats})