On Oct 23, 2014, at 4:59 PM, ftorazyne wrote:
> raise ValueError("%s is not a recognised Open Babel format" % format)
> ValueError: smi is not a recognised Open Babel format
>
> But pybel.informats contain 'smi' key:
...
> How to avoid this error?
That is certainly unexpected. Could you try both in the same program, that is:
import pybel
print sorted(pybel.informats)
mymol=pybel.readstring('smi','CCOC(=O)C')
mymol.addh()
mymol.make3D()
print mymol.write(format='mol2')
This is to check for the unlikely possibility that two different versions of
Python/Open Babel/path environment variable are conflicting.
Andrew
da...@dalkescientific.com
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