Hi everyone I have bee using babel for molecular calculations and conversion. I encountered unexpected results when I used babel for conversion and for Molecular calculation.
babel -isdf XXX -ocan this the commend used for conversion, from sdf to
canonical
When we again convert the sdf output to cannonical, we get different cannonical
smiles.
And in obprop.
if we use canonical smiles as input for obprop calculations we get all the
molecular calculations and canonical strings.
When we use the same compound, but sdf as input for obporp we get a different
canonical smiles, and i have checked those two compunds, there bond order are
changed.
I have attached the example files with which i have worked. Kindly have a look.
Kindly respond to this issue.
Vinay
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test_babel.tar.gz
Description: GNU Zip compressed data
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