ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-Py
Status Tracking: `chemprop` and ML Thermochemistry Prediction
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 530
- Forks
- 260
- Avg merge
- 3d 1h
- Merged PRs (30d)
- 8
Description
Summary:
- RMG currently uses
chempropversion 0.0.1 to perform machine learning prediction of molecular thermochemistry - This version only supports Python version 3.7 and 3.8, so it is blocking the upgrade of RMG to Python 3.11/12
chempropwill be temporarily removed from RMG to allow upgrading Python versions
This was the original PR where removing chemprop was started, and was eventually folded into #2553.
The eventual re-integration of chemprop will be dependent on the first stable release of v2 (and other steps mentioned in the first linked PR) detailed in this issue:
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by reading PR #2450 and the changes folded into issue #2553, then review chemprop issue #517 and the remaining steps described in the original PR. No source files or tests are named. Done means the required chemprop v2 release and follow-up steps are complete and chemprop can be reintegrated without blocking the supported Python versions.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- machine-learning
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100