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check openbabel
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hcji committed May 20, 2019
1 parent c207255 commit 865e69d
Showing 1 changed file with 4 additions and 1 deletion.
5 changes: 4 additions & 1 deletion PyFingerprint/All_Fingerprint.py
Original file line number Diff line number Diff line change
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import numpy as np
from PyFingerprint.CDK_Fingerprint import cdk_fingerprint
from PyFingerprint.RDK_Fingerprint import rdk_fingerprint
from PyFingerprint.Babel_Fingerprint import ob_fingerprint
try:
from PyFingerprint.Babel_Fingerprint import ob_fingerprint
except:
print('Cannot import pybal, openbabel fingerprint cannot be used')


def get_fingerprint(smi, fp_type, nbit=None, depth=None, output='bit'):
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