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coleygroup / molpal

active learning for accelerated high-throughput virtual screening
MIT License
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bug in fingerprints.py #19

Closed likun1212 closed 2 years ago

likun1212 commented 2 years ago

Hi

Nice work!

i think i found a bug in fingerprints.py.

in line 222, " parser.add_argument('-l', '--libraries', required=True, nargs='+',...)",

but later, in line 235, " path = args.path or Path(args.library).parent".

libraries != library