OpenFreeEnergy / OpenFreeEnergy/openfe

openfe gather: explicitly state when a json file is excluded from the output table.

Open
#1,391 0 comments 0 reactions 1 assignee View on GitHub

@atravitz is already working on this.

Since Jun 27, 2025.

cli
Dominant language
Python
Stars
331
Forks
56
Avg merge
3d 9h
Merged PRs (30d)
13

Description

when filtering out invalid jsons, we throw the same type of warning message for jsons that show up as error in the output table as we do for ones that get excluded from the table. We should be clearer about which jsons are getting ignored entirely (these are jsons where we cannot extract ligand or run type information)

Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Assessment

This issue has not been assessed yet.

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.