def stream_smiles_results(operation, query, source, annotate=False):
buf = StringIO()
filtered = operation(query, source, annotate=annotate)
results = SmilesWriter(buf, isomericSmiles=True, includeHeader=False)
if annotate:
results.SetProps(['match'])
for result in filtered:
buf.truncate(0)
results.write(result)
results.flush()
yield buf.getvalue()
def write_smiles_results(operation, needles, haystack, dest, annotate=False, extra_props=0):
filtered = operation(needles, haystack, annotate=annotate)
results = SmilesWriter(dest, isomericSmiles=True, includeHeader=False)
props = []
if annotate:
props.append('match')
if extra_props:
props.extend('ExtraProp{0}'.format(i+1) for i in range(extra_props))
results.SetProps(props)
for result in filtered:
results.write(result)
return results.NumMols()