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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
394 stars 108 forks source link

How do you perform docking when you have multiple ligands ? #78

Closed ideasjunk closed 4 years ago

L30nardoSV commented 4 years ago

This has been asked also here: https://github.com/ccsb-scripps/AutoDock-GPU/issues/80#issuecomment-629980303

debanjansen48 commented 4 years ago

any solution or advice from your end.... I am unable to any locate info @#80

debanjansen48 commented 4 years ago

any update regarding VS using this tool?

L30nardoSV commented 4 years ago

@ideasjunk, @debanjansen48:

You can use the batch file option -filelist to docking multiple ligands, and even multiple proteins. For more details check README.md.

Such feature has been added recently by merging https://github.com/ccsb-scripps/AutoDock-GPU/pull/82 into the develop branch.