search

OpenFreeEnergy / IndustryBenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts
https://industrybenchmarks2024.readthedocs.io/en/latest/
MIT License
1 stars 7 forks source link

Add PR template for input file submission #3

Closed IAlibay closed 2 months ago

IAlibay commented 2 months ago

We need:

  1. A PR template that outlines the key steps for input file submission
  2. An example directory with examples of the relevant files (i.e. a PDB, ligand SDF, cofactor SDF, and short markdown file with relevant details on how the system was prepared).