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© copyright 2025, greg landrum and other rdkit contributors Below a number of installation recipes is presented, with varying degree of complexity If you are working in python and using conda (our recommendation), installation is super.

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It was developed by greg landrum with numerous additional contributions from the rdkit open source community Rdkit lets us create variables which represent molecules and retrieve information about the molecules. This repository holds the code to build rdkit platform wheels for linux, macos, and windows on github action and circle ci

Imagine having a digital chemistry lab where you can

Generating a mol block for a molecule that does not have coordinates will, by default, automatically cause coordinates to be generated These are not, however, stored with the molecule. There are two alignment methods currently available in the rdkit As an example we use two crystal structures from the pdb of the same molecule

One commonly used library in python for data science (or cheminformatics) is called rdkit