10.3 Checking Text Files – Ordering Results

10.3 Checking Text Files – Ordering Results

As your Alldata file (and AlldataReordered file) is a sdf file you can open it in a text editor (see section 8). This may be useful if you wish to split up your docking results, for example save all the compound 1 poses in one sdf and all the compound 2 poses in another separate sdf.

Another thing you may wish to do is rename your poses, if you reordered your results in DataWarrior (see section 10.1) then you might have saved your poses to be individually named compound 1 (for pose 1) compound 2 (for pose 2) etc., if you wanted to change this to be more accurate you can rename the separate entries as detailed in section 8.

For example, above we have renamed the first entry “Pose 1” and later in the same entry we can also change “Compound1.sdf” to simply “Compound 1”. Now we have tidied up the entry to show more clearly that it is pose 1 of compound 1.

This renaming might tidy things up for viewing the results in DataWarrior, but it is time consuming and not really worth it for large files. However, if you do want to grab a select few poses for a given compound you could rename/tidy up the information a bit in this way.