Mariewelt/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
This toolkit helps computational chemists and drug design researchers predict molecular properties and generate new chemical structures. It takes chemical data, such as SMILES strings or molecular graphs, and uses deep learning to classify or regress properties, or to generate novel molecules. It is designed for researchers in drug discovery and materials science who need to analyze and design chemical compounds.
738 stars. No commits in the last 6 months.
Use this if you are a computational chemist or drug designer looking to apply deep learning for tasks like predicting molecular activity or generating new drug candidates from chemical string or graph data.
Not ideal if you do not have access to a modern NVIDIA GPU or are not comfortable with command-line installation processes for deep learning environments.
Stars
738
Forks
120
Language
Python
License
MIT
Category
Last pushed
Nov 26, 2023
Commits (30d)
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