Published May 18, 2026
| Version v0.1.1
Software
Open
HARMONSMILE: Harmonize SMILES Strings for Cheminformatics and Machine Learning
Description
v0.1.1 (2026-05-17)
HARMONSMILE is a toolkit for harmonizing SMILES strings to a consistent convention: canonical + isomeric + Kekulized, as used by RDKit and COCONUT 2.0. It automates the preparation of SMILES for cheminformatics workflows and machine learning applications within the computational drug discovery pipeline, enabling standardized comparison across PubChem, COCONUT, and independent molecular databases.
Notes
If you use this software, please cite it as below.
Files
NanoBiostructuresRG/harmonsmile-v0.1.1.zip
Additional details
Related works
- Is supplement to
- Software: https://github.com/NanoBiostructuresRG/harmonsmile/tree/v0.1.1 (URL)
Software
- Repository URL
- https://pypi.org/project/harmonsmile/
- Programming language
- Python
- Development Status
- Active