CDDLeiden/QSPRpred
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
This tool helps computational chemists and drug discovery scientists build Quantitative Structure-Property/Activity Relationship (QSPR/QSAR) models more efficiently. You provide chemical structure data and known experimental properties or activities, and it generates predictive models that relate molecular structure to biological activity or physical properties. This allows researchers to predict how new, untested compounds might behave.
Used by 1 other package. Available on PyPI.
Use this if you need to build reproducible and reusable predictive models to understand or forecast the properties and activities of chemical compounds from their molecular structures.
Not ideal if you primarily need to perform basic cheminformatics tasks like descriptor calculation without building predictive models, or if you require extensive graphical user interface support.
Stars
87
Forks
17
Language
Jupyter Notebook
License
MIT
Category
Last pushed
Oct 23, 2025
Commits (30d)
0
Dependencies
19
Reverse dependents
1
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