Re: [Open Babel] Mol to Smiles Conversion 'strangeness'

On 12/11/2010 17:57, JP wrote: > > Hi there @OpenBabel, > > A Friday evening tedious problem. > > Can anyone tell me why the following mol file > > LACMAD >ChemPy3D 0 > > 31 32 0 0 1 0 0 0 0 0999 V2000 > 0.5638 11.85826.3019 N 0 0

Re: [Open Babel] Mol to Smiles Conversion 'strangeness'

You have several bonds with bond order zero, e.g. the first one. Craig On 11/12/10 9:57 AM, JP wrote: > LACMAD >ChemPy3D 0 > > 31 32 0 0 1 0 0 0 0 0999 V2000 > 0.5638 11.85826.3019 N 0 0 0 0 0 0 0 0 0 0 0 0 > 1.452

[Open Babel] Mol to Smiles Conversion 'strangeness'

Hi there @OpenBabel, A Friday evening tedious problem. Can anyone tell me why the following mol file LACMAD ChemPy3D 0 31 32 0 0 1 0 0 0 0 0999 V2000 0.5638 11.85826.3019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 10.9079

Re: [Open Babel] Accessing Protected Member Functions via Python

Hi Kasper, Only the public API is available to users. This is by design. If you think that these functions should be added to the public API, can you provide an example of why this would be useful, and it will be added in the next version of Open Babel that changes the API. In the meanwhile, you