Dear Sir or Madam, I'm having some problems computing molecular descriptors using Python's OpenBabel library and would appreciate your help.
OpenBabel version: 3.1.1
The running code is as follows:
from openbabel import openbabel,pybel
for mymol in pybel.readfile("mol", "p0000078579.mol"):
descr_dict = mymol.calcdesc()
FP4_dict = mymol.calcfp(fptype="FP4")
The error message is as follows:
==============================
*** Open Babel Error in OpenBabel::OBGroupContrib::ParseFile
Could not find contribution data file.
==============================
*** Open Babel Error in OpenBabel::OBGroupContrib::ParseFile
Could not find contribution data file.
==============================
*** Open Babel Error in OpenBabel::OBGroupContrib::ParseFile
Could not find contribution data file.
==============================
*** Open Babel Error in OpenBabel::PatternFP::ReadPatternFile
Cannot open SMARTS_InteLigand.txt
Attached are the files used in the code.I would be very grateful if the issue
could be resolved. Looking forward to your reply.Yours truly,Jiang Shan
p0000078579.mol
Description: Binary data
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
