Hi, I have a related bug. Just downloaded OpenBabel-3.0.0-x86.exe from GitHub but it was generating corrdinates with too many digits. Excerpt from PDBQT file overflowing the coords mask:
ATOM 1 N UNL 1 2261608.7291334600.251 0.000 0.00 0.00 > +0.000 NA > The command line was: "C:/Program Files/OpenBabel-3.0.0/obabel.exe" -i smi - -ph 7.0 --gen3d -O > "C:/Users/Pedro/Downloads/output/ligands/1.pdbqt" > The manual says the following in the "Whats new" section of version 1.100.0: Coordinates now use double-precision floating point libraries for greater > accuracy in conversions. > Avoid round errors are other reason to have many digits. But how can I avoid the mask overflow? (It is my first mail here but I don't know how to reply to a previously started discussion) Best Regards, On 9/21/2019 11:28 AM, Geoffrey Hutchison wrote: > > On the other hand, not every file format supports arbitrary precision > (e.g., 8 decimals or more) - there's not much that babel can do about that, > except by suggesting other formats with better suitability. > > OTGH I've seen lots of numbers printed to 4 decimal digits by various > C(++) programs simply because the %.4f mask is fixed and/or it aligns > nicely in tables, with no indication if that level of precision is actually > meaningful. Trailing zeroes in particular. > > Dimitri > > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss -- Pedro Sousa Lacerda Laboratório de Bioinformática e Modelagem Molecular Faculdade de Farmácia / UFBA @pslacerda +55 71 9 9981-1856 http://lattes.cnpq.br/8338596525330907
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