rdsss
CLI tool of RDKit rdSubstructLib
Description
CLI tool of substructure search
Getting Started
Dependencies
- click
- rdkit
Installing
$ gh repo clone iwatobipen/rdsss
$ cd rdsss
$ pip install -e .
Executing program / basic usage
# make ssslib from sdf.gz
$ make_rdssslib <input.sdf.gz> <output.sslib.pkl>
# search with ssslib from CLI
$ run_rdsss 'SMARTS query' <output.ssslib.pkl>
Help
Authors
- iwatobipen
Vesion History
- 0.1
- Initial Release
License
This project is licensed under the [MIT] License - see the LICENSE.md file for details