Re: [Open Babel] Converting CIFs to mols using OpenBabel

2013-12-13 Thread mquiros
El 13/12/2013 22:16, Geoffrey Hutchison escribió: >> I need to review and, in most cases, fix the SMILES chains coming >> out >> from OpenBabel for inorganic compounds (either manually or >> semiautomatically). I am also stuck to version 2.2.3 because >> versions >> newer than this perform wors

Re: [Open Babel] Converting CIFs to mols using OpenBabel

2013-12-13 Thread Geoffrey Hutchison
> I need to review and, in most cases, fix the SMILES chains coming out > from OpenBabel for inorganic compounds (either manually or > semiautomatically). I am also stuck to version 2.2.3 because versions > newer than this perform worse for inorganic compounds. If you can give some bug reports or

Re: [Open Babel] Bindings - first and last molecule option

2013-12-13 Thread Maciek Wójcikowski
Hello again, I've fixed the issue here: https://github.com/openbabel/openbabel/pull/52 Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl 2013/12/12 Maciek Wójcikowski > I think, I've pin-pointed the issue in the source - OBConversion class. > The first and last molec

[Open Babel] Acid partial charge starting from mol2

2013-12-13 Thread Pascal Muller
Hi, For computing partial charges, starting from mol2, I wonder if I'm doing well, or if obabel (2.3.2, Linux) has a bug when reading mol2. E.g. starting from methanoic acid (mol2), with formal charge *(*I tried with no charge, ending in the same results) : @MOLECULE methanoate 4 3 1