/tools/hotpot

hotpot

Zhang-Zhiyuan-zzy/hotpot

GitHub
optimizationgenerationcheminformaticstoolproperty-prediction
15 stars1 forksPythonAdded February 8, 2026
summary

Hotpot is a Python package designed to facilitate communication among various chemical and materials calculation tools. It integrates deep learning with traditional cheminformatics to predict molecular properties, generate new molecules, and optimize experimental conditions.

description

A python package designed to communicate among various chemical and materials calculational tools

topics

cheminformaticsmachine-learningmolecular-simulationpythonquantum-chemistrycpp

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