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Supported Applications

REINVENT

  • Description

    a molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design, molecule optimization, and other small molecule design tasks.

  • Usage

    To list all executables provided by REINVENT, run: $ sbgrid-list reinvent4 Copy to clipboard

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install reinvent4 Copy to clipboard Available operating systems: Linux 64

  • Citation Note

    A preprint is available on ChemRxiv: REINVENT4: Modern AI-Driven Generative Molecule Design.

  • Keywords

    Computational Chemistry

  • Default Versions

    Linux 64:  4.0 (5.6 GB)

  • Developers

    Hannes Loeffler, Jiazhen He, Alessando Tibo, Alexey Voronov, Lewis Mervin, Jon Paul Janet, Ola Engkvist

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