def main(db_fpath, N = 15):
'''Read reactions from Lowe's patent reaction SMILES'''
try:
# Open file
file_generator = get_reaction_file(db_fpath)
print(file_generator)
documents = []
for i, rxn in enumerate(file_generator):
if i == N:
break
print('~~~~~~~ {} ~~~~~~'.format(i))
print('{}: {}'.format(i, rxn))
document = minidom.parse(rxn)
try:
dic = doc_to_dic(document)
dic['random'] = random()
documents.append(dic)
except ValueError as e:
print(e)
# Report progress and insert every 1000
if ((i+1) % 1000) == 0:
print('{}/{}'.format(i+1, N))
result = collection.insert(documents)
documents = []
if documents: result = collection.insert(documents)
except KeyboardInterrupt:
print('Stopped early!')
print('Created {} database entries'.format(collection.find().count()))
return True
load_lowe_examples_into_db_details.py 文件源码
python
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