OpenFE Ligand Networks for the Protein Ligand Benchmark set

<p><span>These are the OpenFE LigandNetworks for the 15 systems from the ProteinLigandBenchmark v0.3 (https://github.com/openforcefield/protein-ligand-benchmark)</span></p> <p><span>- Kartograf mapper</span></p> <p><span>- Lomap scorer</span></p> <p><span>- OpenEye AM1BCC ELF10 partial charges</span></p> <p><span>- MST networks</span></p> <p><span>- allowing element changes</span></p> <p>&nbsp;</p> <p><span>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).</span></p> <p>&nbsp;</p> <p><span>These .graphml files can be read into OpenFE using:</span></p> <p><span>```</span></p> <p><span>from openfe.setup import LigandNetwork</span></p> <p><span>file = 'ligand_network.graphml'</span></p> <p><span>with open(file) as f:</span></p> <p><span><span>&nbsp; &nbsp; </span>graphml = f.read()</span></p> <p><span>network = LigandNetwork.from_graphml(graphml)</span></p> <p><span>```</span></p>