Commit 2988e8da authored by Martino Bertoni's avatar Martino Bertoni 🌋
Browse files

input of predict can be a single string molecule

parent 198a77fb
...@@ -140,6 +140,9 @@ class Signaturizer(object): ...@@ -140,6 +140,9 @@ class Signaturizer(object):
results: `SignaturizerResult` class. The ordering of input SMILES results: `SignaturizerResult` class. The ordering of input SMILES
is preserved. is preserved.
""" """
# input must be a list, otherwise we make it so
if isinstance(molecules, str):
molecules = [molecules]
# convert input molecules to InChI # convert input molecules to InChI
inchies = list() inchies = list()
if keytype.upper() == 'SMILES': if keytype.upper() == 'SMILES':
......
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