Passing a batch file using -B and saving using -N

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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Passing a batch file using -B and saving using -N #229

Open mikelee-dev opened 1 year ago

mikelee-dev commented 1 year ago

Hi!

If I pass a list of ligand files using -B when performing docking, and the output as -N will this append all of the outputs into 1 large .dlg file for the corresponding batch ligand file? Is there any way to save each ligand's .dlg file separately?

Based on the documentation for -N, it seems like here 1 output file is specified, so won't it be overwritten when docking multiple ligands in a batch list?

Thanks for the help!

atillack commented 1 year ago

@mikelee-dev If you don't specify any output base name, the respective ligand's names are used by default (i.e. ligand1.pdbqt will lead to an output named ligand1.dlg). For file lists, it is possible to specify the output base name in the batch file (see for example the batch file in the README.md description).