mrodobbe/chemperium
Machine learning for molecular property prediction
Chemperium helps chemists, materials scientists, and researchers quickly and accurately predict the properties of chemical compounds. You provide the chemical structure (SMILES or 3D coordinates) and it outputs various liquid-phase properties like boiling point or solubility, or thermochemical properties such as enthalpy of formation. This tool is designed for both cheminformatics experts and those new to the field, simplifying complex predictions.
No commits in the last 6 months. Available on PyPI.
Use this if you need fast, reliable predictions for a range of molecular properties for your chemical compounds, without extensive coding.
Not ideal if your primary goal is to perform quantum chemistry calculations or atomistic simulations rather than property predictions.
Stars
9
Forks
4
Language
Python
License
MIT
Category
Last pushed
Oct 23, 2024
Commits (30d)
0
Dependencies
8
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