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REINVENT4
Python

REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

by MolecularAI · GitHub
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aiastrazenecacheminformaticsApache-2.0Python
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Design new molecules and optimize their properties using AI-driven tools for chemistry research.

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2026-07-202026-08-31
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📄 About

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

REINVENT4 has 851 stars on GitHub. It has been forked 229 times. REINVENT4 is written mainly in Python. It has been in active development since 2023. REINVENT4 is available under the Apache-2.0 license. Its main topics are ai, astrazeneca, cheminformatics, chemistry.

Frequently asked questions

What is REINVENT4?

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Is REINVENT4 open source?

REINVENT4 is an open-source project. It is released under the Apache-2.0 license.

Is REINVENT4 free?

Yes. REINVENT4 is free and open source — you can use, modify and self-host it.

What license does REINVENT4 use?

REINVENT4 is available under the Apache-2.0 license.

What language is REINVENT4 written in?

REINVENT4 is written mainly in Python.

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