rdkit-cli is a command-line tool that leverages RDKit to perform a variety of cheminformatics operations, such as calculating molecular fingerprints and descriptors. It is designed for researchers and scientists working with chemical data who need automation and scripting capabilities.
In the CLI tools & terminal space, rdkit-cli takes a focused approach. It focuses on enabling command-line access to cheminformatics operations for molecular data analysis and processing. It is built as an open-source project for cheminformatics researchers. rdkit-cli is open source under the Apache-2.0 license. It ships for the web and the command line.
rdkit-cli first shipped in 2026. Development happens publicly on GitHub with 1 commit in the last 90 days. Key capabilities include cheminformatics operations, molecular fingerprints, and descriptor calculation.
Summary written by a language model from the project’s public pages.
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