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@jthorton jthorton commented Mar 31, 2025

This PR adds the industry benchmark dataset prepared here. Each dataset contains the following files:

  • protein.pdb
  • ligands.sdf
  • cofactors.sdf: if present in the system

Future PRs will add other versions of the ligands using different charges and different network types.
Datasets should then be constructed via the combination of a network + ligands with a charge model.

Datasets:

  • charge_annihilation_set
  • fragments
  • jacs set
  • janssen_bace
  • mcs_docking_set
  • merck
  • miscellaneous_set
  • water set

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Thanks @jthorton , lgtm!

@jthorton jthorton merged commit 3db8ae9 into main Jan 26, 2026
@jthorton jthorton deleted the industry_systems branch January 26, 2026 14:40
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5 participants