OpenFE Ligand Networks for the Protein Ligand Benchmark set

These are the OpenFE LigandNetworks for the 15 systems from the ProteinLigandBenchmark v0.3 (https://github.com/openforcefield/protein-ligand-benchmark) - Kartograf mapper - Lomap scorer - OpenEye AM1BCC ELF10 partial charges - MST networks - allowing element changes There are 10 systems that do not involve charge changing transformations, and 5 systems with transformations that involve a change in the net charge of the system (in folder `net_charge_changes`: cdk8, eg5, syk, thrombin, tnks2). These .graphml files can be read into OpenFE using: ``` from openfe.setup import LigandNetwork file = 'ligand_network.graphml' with open(file) as f: graphml = f.read() network = LigandNetwork.from_graphml(graphml) ```