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ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators
https://ccsb.scripps.edu/autodock
GNU General Public License v2.0
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Output file for docking. #244

Open vaghasiyautsav opened 8 months ago

vaghasiyautsav commented 8 months ago

Is there any way we can get output file as pdbqt file of docked complex. ? Is there any way we can have matrix table for all of ligands we screend for one protein ?.

It would be best to get same output file as same_name_as_ligand.pdbqt. just like autodock vina.

atillack commented 8 months ago

@vaghasiyautsav The dlg output file (i.e. result.dlg) can be converted into a pdbqt file (i.e. result.pdbqt) using the following command: grep "DOCKED:" result.dlg | cut -c9- > result.pdbqt

I hope this helps!