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Supported Applications

MolDiff

  • Description

    is a diffusion framework designed for generating 3D drug-like molecules, achieving a sampling success rate of over 99%. This tool addresses the atom-bond inconsistency problem in 3D molecule diffusion generation and serves as a backbone for applications such as pocket-based generation and linker generation.

  • Usage

    To list all executables provided by MolDiff, run: $ sbgrid-list moldiff Copy to clipboard

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install moldiff Copy to clipboard Available operating systems: Linux 64

  • Primary Citation*

    Peng, Xingang, Guan, Jiaqi, Liu, Qiang, Ma, and Jianzhu. 2023. MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation. Proceedings of Machine Learning Research. 202: 27611-27629.


    • *Full citation information available through

  • Keywords

    Computational Chemistry

  • Default Versions

    Linux 64:  20260225 (6.9 GB)

  • Developers

    Qiang Liu, Jiaqi Guan, Jianzhu Ma, Peng Xingang

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