Re: [Rdkit-discuss] performance issues with PandasTools LoadSDF

[Greg L. <gre...@gm...>]

Hi Mario,

how big is the file?
did you *add* properties to it or just modify existing values?

-greg


On Fri, May 15, 2020 at 11:34 AM Mario Lovrić <mar...@gm...>
wrote:

> Dear all,
>
>
> I have loaded a SDF file (lets call it file1) with PandasTools, corrected
> some properties and wrote it with PandasTools to SDF again (file2).
> Have two issues there:
>
> 1st)
> file2 had additional integers added to properties tags:
>
> >  <Formula>  (2)
> >  <FW>  (2)
> >  <DSSTox_CID>  (2)
> >  <smiles>  (2)
>
> 2nd)
> file2 is impossible to load again, it is eating up my CPU and RAM like
> crazy
> file1 is usually loaded within 30 seconds
>
> Any recommendations there? Is there something I didnt consider?
> Thanks
> --
> Mario Lovrić
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