NVIDIA-BioNeMo / NVIDIA-BioNeMo/nvMolKit
All-in-one ETKDG
Open
Nobody has claimed this yet.
enhancement
- Dominant language
- Cuda
- Stars
- 276
- Forks
- 28
- Avg merge
- 2d 6h
- Merged PRs (30d)
- 26
Description
In RDKit master branch is a squashed ETKDG implementation that merges all the minimization steps into 1. Turned off by default, which will likely stay for at least the next release. Let's implement it.
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 the squashed ETKDG implementation in the RDKit master branch and compare its minimization steps with nvMolKit's current conformer-generation entry points. The issue names no files or tests; done means the merged implementation is available while preserving the stated default-off behavior unless the project specifies otherwise.
Written by the indexing model from the issue text.
Assessment
- Domain
- bioinformatics
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Active
- Clarity
- Needs clarification
- Newbie friendliness
- 38/100