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

2020-05-19 Thread Mario Lovrić
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 wrote: > Hi

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

2020-05-19 Thread Greg Landrum
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 wrote: > Dear all, > > > I have loaded a SDF file (lets call it file1) with PandasTools, corrected > some properties and wrote it with PandasTools

[Rdkit-discuss] performance issues with PandasTools LoadSDF

2020-05-15 Thread Mario Lovrić
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: >(2) >(2) >(2) >(2) 2nd) file2 is