Interpreting results after using --flexres

[TheTrebuchet]

While I was doing a lot of dockings without flexible residues, I traditionally used autodocktools analysis tools to open dlg files. Now when I tried --flexres, some python script called dlgparser seems to be thinking there should be float where there is string. As if dlg output when using --flexres was vastly different, but apart from xyz of residues I can't seem to find any major differences.
So I have a few questions. Are there any maybe more recent tools for opening dlg files from autodock-gpu? Am I missing some important argument I should have added to make my dlg compatible with adt? Or should I just handle these dlg myself to convert them to pdb and analyze in some other program? I am kind of lost at this point.

[TheTrebuchet]

ok I know what happens, there is a problem with autodock gpu, when energy is higher then 100kcal it doesn't put a space between '=' sign and '+'. Dlgparser expects a space to be there since it uses split there. Looks like an easy fix.

Also if it doesn't get fixed, replacing '=+' with '= +' in the dlg file fixes the problem.

[diogomart]

The code for DLG parsing that we are actively maintaining is https://github.com/forlilab/Meeko

Let us know if the features you need are missing.

[atillack]

@TheTrebuchet Thank you very much for raising this. It does look like AD-GPU could indeed use an extra space after the = that AD4 places there ... Let me make sure this won't break other things and I'll add it soon :-)