Examples about generating torsional potential surfaces and equilibrium conformations for compounds in the paper
Open
- Dominant language
- Python
- Stars
- 88
- Forks
- 18
- PR merge metrics
- No merged PRs in 30d
Description
Thanks for your amazing work. Is it possible for you to disclose some code examples about how to generate torsional potential surfaces and equilibrium conformations for compounds in the paper?
Contributor guide
No contributing guide indexed for this repository
Research direction
No file, test, compound, or entry point is named. Start by locating the Python workflow used for torsional potential surfaces and equilibrium conformations, then use a compound from the paper to create runnable examples and document the expected outputs.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100