Tumblr

SBGridTV

Supported Applications

RDKit

  • Description

    a collection of cheminformatics and machine-learning software written in C++ and Python.

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install rdkit Copy to clipboard Available operating systems: Linux 64, OS X INTEL
  • Citation Note

    Please cite as shown below. In addition, please include the DOI for the version of the RDKit you used in your work. You can look these up here: https://doi.org/10.5281/zenodo.591637

         
         RDKit: Open-source cheminformatics. https://www.rdkit.org
    
    
  • Keywords

    Machine Learning, Protein Structure Analysis

  • Default Versions

    Linux 64:  2022.09.1 (1.6 GB)
    OS X INTEL:  2022.09.1 (1.3 GB)

  • Other Versions

      Linux 64:

      2022.03.5 (1.5 GB)
    • OS X INTEL:

      2022.03.5 (1.3 GB)
  • Developers

    Greg Landrum

Scroll