PLIP with multiple ligand sdf for a single pdb

[dangthatsright]

Hi I was wondering if there was an easy and fast way to do interactions for multiple ligands in an sdf with one pdb. This would be in the context of looking at multiple docked poses for example. I am currently taking each ligand in an sdf and creating a pdb with and passing it in. It works, seems a bit hacky, and slower than I would like. Do you have any best practices guidelines for this?

[Florian Kaiser]

Hi @dangthatsright

currently, PLIP does not support passing in multiple ligands as SDF. Maybe it could be also an Idea to put all the poses into a single PDB file as individual model definitions. Then you could force PLIP to process an individual model by passing the command line flag e.g. in a bash loop:

for i in 1 2 3 4 5
do
	plip [...] --model $i
done