Greetings, I generated partial charges to a library of molecules with the command
obabel -imol2 $mol2file -omol2 -O $babel --partialcharge gasteiger However, for a few (ca 3%) files the generated charges don't sum up to integral numbers. I attached a directory containing a few examples files X.mol2 and OB_x.mol2 are the input and output files. Is there a way to avoid this? Regards, Mihaly Mezei Department of Structural and Chemical Biology, Icahn School of Medicine at Mount Sinai Voice: (212) 659-5475 Fax: (212) 849-2456 WWW (MSSM home): http://www.mountsinai.org/Find%20A%20Faculty/profile.do?id=0000072500001497192632 WWW (Lab home - software, publications): http://inka.mssm.edu/~mezei WWW (Department): http://www.mssm.edu/departments-and-institutes/structural-and-chemical-biology
babel_rep.tar.gz
Description: babel_rep.tar.gz
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