Python drug-design

Open-source Python projects categorized as drug-design
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Topics: drug-discovery Machine Learning rdkit Python cheminformatics
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Top 6 Python drug-design Projects

  • OpenChem

    OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

    • Project mention: Computational Chemistry Using PyTorch | news.ycombinator.com | 2023-07-22

  • datamol

    Molecular Processing Made Easy.

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  • ProLIF

    Interaction Fingerprints for protein-ligand complexes and more

  • DiffSBDD

    A Euclidean diffusion model for structure-based drug design.

  • DiffLinker

    DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

  • Scopy

    An integrated negative design python library for desirable HTS/VS database design

NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).

Index

What are some of the best open-source drug-design projects in Python? This list will help you:

Project Stars
1 OpenChem 657
2 datamol 427
3 ProLIF 321
4 DiffSBDD 290
5 DiffLinker 247
6 Scopy 42

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