Re: [Rdkit-discuss] performance issues with PandasTools LoadSDF
Open-Source Cheminformatics and Machine Learning
Brought to you by:
glandrum
|
From: Greg L. <gre...@gm...> - 2020-05-19 07:13:08
|
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 > _______________________________________________ > Rdkit-discuss mailing list > Rdk...@li... > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > |