drugforge.dataviz.plip.get_interactions_plip

drugforge.dataviz.plip.get_interactions_plip(protein, pose, color_method, target) → dict[source]

Get protein-ligand interactions according to PLIP.

TODO: currently this uses a tmp PDB file, uses PLIP CLI (python package throws ` libc++abi: terminating with uncaught exception of type swig::stop_iteration Abort trap: 6 ` ), then parses XML to get interactions. This is a bit convoluted, we could refactor this to use OE’s InteractionHints instead? ProLIF struggles to detect incorrections because it’s v sensitive to protonation. PLIP does protonation itself.