have you used openbabel master from github? Quickly testing, it does not seem to have this problem.
-David On Tue, Nov 4, 2014 at 4:35 PM, Mezei, Mihaly <mihaly.me...@mssm.edu> wrote: > Greetings, > > I executed > > obabel -ipdb rec0.pdb -xr -p 5.0 -opdbqt > HS0_rec.pdb > > and noticed that the residue id has been shifted by 1 column to the left: > > $ head HS0_rec.pdb > ATOM 1 N VAL A 1 5.450 35.657 14.871 0.00 0.00 > +0.228 N > ATOM 2 H1 VAL A 1 4.443 35.766 14.747 0.00 0.00 > +0.200 HD > ATOM 3 H2 VAL A 1 5.725 36.040 15.776 0.00 0.00 > +0.200 HD > $ head rec0.pdb > REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 > ATOM 1 N VAL A 1 5.450 35.657 14.871 1.00 74.32 > -0.064 N > ATOM 2 HN1 VAL A 1 5.934 36.166 14.132 1.00 0.00 > 0.270 HD > ATOM 3 HN2 VAL A 1 5.630 36.058 15.791 1.00 0.00 > 0.270 HD > > This leaves the largest residue id number as 999. Is this intentional or > could this be fixed? > > Thanks and best 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 > > > > ------------------------------------------------------------------------------ > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > >
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