HiMap

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Hello! I'm trying to set up maps using a pre-built distance matrix where I have multiple reference ligands. I've attached a zipfile with the script, inputs, and output of "conda...

michael-robo

I have created a himap network for shp2 from the PLB (https://github.com/openforcefield/protein-ligand-benchmark/tree/new-perses-edges/data/shp2). I adapted the python script from the examples (example_optimize.py) to take in these ligands, creating a network with...

hannahbaumann