Use OpenEye tools for pose generation/preparation?

openforcefield / protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations

MIT License

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Use OpenEye tools for pose generation/preparation? #105

Open ijpulidos opened 10 months ago

ijpulidos commented 10 months ago

We currently have a basic pipeline that uses Schrodinger tools for the generation of poses (docking). As discussed in #101 and #104 , we probably want to consider using OpenEye tools instead.