MolecularAI/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
This tool helps drug discovery scientists design new small molecules by defining desired properties, like potency or solubility. It takes your target property profile and existing molecular data, then generates optimized molecular structures that fit your criteria. Medicinal chemists and computational chemists can use this to explore chemical space efficiently for lead optimization, scaffold hopping, and R-group replacement tasks.
707 stars. Actively maintained with 7 commits in the last 30 days.
Use this if you need to generate novel molecular structures that adhere to a specific multi-component property profile for drug discovery or materials science applications.
Not ideal if you are looking for a general-purpose AI tool for non-chemistry related design tasks or if you do not have a clear set of desired molecular properties.
Stars
707
Forks
199
Language
Python
License
Apache-2.0
Category
Last pushed
Jan 21, 2026
Commits (30d)
7
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