How do you use this tool with my own files?
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- Dominant language
- Python
- Stars
- 92
- Forks
- 31
- PR merge metrics
- No merged PRs in 30d
Description
Hi,
It is really not clear to me how this tool can be used to evaluate my own data. For ex, If I want to screen ligands (in mol2 or smiles) for the Muscarinic M3 receptor (in pdb: 4U15), How do I prepare these files to be compatible with your tool?
Thanks for your help
Contributor guide
No contributing guide indexed for this repository
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
No file, test, or entry point is named in the issue. Start by locating the repository's existing usage documentation and input-handling entry points, then document how ligand files in mol2 or SMILES format and the 4U15 PDB receptor should be prepared; done means a user can follow the instructions to evaluate their own data.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100