Supported Applications

RDKit

Description

a collection of cheminformatics and machine-learning software written in C++ and Python.
Usage
To list all executables provided by RDKit, run: $ sbgrid-list rdkit
Installation
Use the following command to install this title with the CLI client: $ sbgrid-cli install rdkit 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
- OS X INTEL:
  2022.03.5 (1.3 GB)
Developers

Greg Landrum