Hi all,
I found my python script unexpectedly quit when calculating the
similarity between the following two molecules":
~~~~~~ test_fp4.py ~~~~~~~~~~~
import pybel
mol1=pybel.readstring('smi','CCCCCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O
mol1')
mol2=pybel.readstring('smi','COc1ccc(cc1)Nc1c(C#N)cncc1c1ccc(c(c1)OC)OC
mol2')
print mol1.calcfp('FP2')|mol2.calcfp('FP2')
print 'ok'
print mol1.calcfp('FP4')|mol2.calcfp('FP4')
print 'ok'
>> test_fp4.py
0.0699300699301
ok
~~~~~~~~ the end of the script and it's output~~~~~~~
I'm using openbabel 2.3.1 and pybel1.7 for python 2.7, on a win7 system.
Best,
Mingyue
2011-11-01
------------------------------------------------
Mingyue Zheng, Ph.D.
Drug Discovery and Design Center (DDDC)
Box 1201, Shanghai Institute of Materia Medica.
No. 555 Rd. Zuchongzhi, Shanghai, China
Tel: 86-021-50806600-1308
Email: [email protected]
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