The original file is around 25MB. I changed the content in the dataframe (from sdf) and wrote:
PandasTools.WriteSDF( dataframe, 'path', properties= dataframe .columns, idName='ID') Thanks, Mario On Tue, May 19, 2020 at 9:13 AM Greg Landrum <greg.land...@gmail.com> wrote: > 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 <mario.lovri...@gmail.com> > 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 >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> > -- Mario Lovrić
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