On 09/12/2012 21:03, David van der Spoel wrote:
> Thanks, I now use this which works:
>
> if (conv.SetOutFormat("fpt"))
> {
> conv.AddOption("f", OpenBabel::OBConversion::OUTOPTIONS,
> "FP4");
> conv.AddOption("s");
> conv.Convert();
> cout << conv.WriteString(mol,false);
> }
>
> however, it gives me output that is not very nice for e.g.
> N,N-dimethylaniline
>
> >
> Amine Tertiary_mixed_amine Aromatic C_ONS_bond Rotatable_bond
>
> It would be nicer to get this in a more ordered manner, like a vector of
> strings. Also, the first three terms make sense to me but the last two
> seem not very useful. Any more tips?
Maybe you want a smaller set of patterns, with more informative
descriptions. You can easily do this by defining your own fingerprint
type, as Noel mentioned previously, and it requires no recompilation.
Look in data/plugindefines.txt where the MACCS fingerprint is defined in
this way.
The function tokenize() in include/openbabel/tokenst.h will convert the
output to a vector of strings.
Chris
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