Hello,
How did you install OpenBabel? It looks like an issue with the BABEL_DATADIR
environmental variable.
Kind regards,
Fredrik
On 24 May 2022, 21:45 +0200, jiangshan <jshan2...@163.com>, wrote:
> Dear Sir or Madam,
> > quote_type
> > I'm having some problems computing molecular descriptors using Python's
> > OpenBabel library and would appreciate your help.
> >
> > OpenBabel version: 3.1.1
> >
> > quote_type
> > The running code is as follows:
> > quote_type
> > > quote_type
> > > from openbabel import openbabel,pybel
> > > quote_type
> > > for mymol in pybel.readfile("mol", "p0000078579.mol"):
> > > quote_type
> > > > quote_type
> > > > descr_dict = mymol.calcdesc()
> > > quote_type
> > > > quote_type
> > > > FP4_dict = mymol.calcfp(fptype="FP4")
> > quote_type
> >
> > The error message is as follows:
> > quote_type
> > > quote_type
> > > ==============================
> > > quote_type
> > > *** Open Babel Error in OpenBabel::OBGroupContrib::ParseFile
> > > quote_type
> > > Could not find contribution data file.
> > > quote_type
> > > ==============================
> > > quote_type
> > > *** Open Babel Error in OpenBabel::OBGroupContrib::ParseFile
> > > quote_type
> > > Could not find contribution data file.
> > > quote_type
> > > ==============================
> > > quote_type
> > > *** Open Babel Error in OpenBabel::OBGroupContrib::ParseFile
> > > quote_type
> > > Could not find contribution data file.
> > > quote_type
> > > ==============================
> > > quote_type
> > > *** Open Babel Error in OpenBabel::PatternFP::ReadPatternFile
> > > quote_type
> > > Cannot open SMARTS_InteLigand.txt
> >
> > quote_type
> > Attached are the files used in the code.
> > quote_type
> > I would be very grateful if the issue could be resolved. Looking forward to
> > your reply.
> > quote_type
> > quote_type
> > Yours truly,
> > quote_type
> > Jiang Shan
>
>
>
>
>
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