Brilliant - thanks Uwe. I like python - but some people might be using
other languages, so having RDKit internally do this sort of thing *might* be
something useful.
Is it possible to vote this as a feature request somewhere?
Or better - If I implement this what is the process for it to be accepted?
Many Thanks
On 18 February 2011 23:12, Uwe Hoffmann <[email protected]> wrote:
> Hi,
> Am Freitag, den 18.02.2011, 17:43 +0000 schrieb JP:
>
> > I have a set of molecules in a mol2 file (DUD set) and I would like to
> > read them ALL at one go (MolFromMol2File gives me only one molecule,
> > possible the first).
> >
> >
> > Any ideas how to do this solely with RDKit ?
> simply use python for this task.
> attached is a example script where you possibly have to adapt the
> delimiter.
>
> regards
> uwe
>
>
>
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