rdkit

Install command:

brew install rdkit

Open-source chemoinformatics library

License: BSD-3-Clause

Formula code: rdkit.rb on GitHub

Bottle (binary package) installation support provided for:

Current versions:

stable	✅	2025.03.2
head	⚡️	HEAD

Depends on:

boost	1.88.0	Collection of portable C++ source libraries
boost-python3	1.88.0	C++ library for C++/Python3 interoperability
cairo	1.18.4	Vector graphics library with cross-device output support
coordgen	3.0.2	Schrodinger-developed 2D Coordinate Generation
eigen	3.4.0	C++ template library for linear algebra
freetype	2.13.3	Software library to render fonts
inchi	1.07.3	IUPAC International Chemical Identifier
maeparser	1.3.2	Maestro file parser
numpy	2.2.5	Package for scientific computing with Python
py3cairo	1.28.0	Python 3 bindings for the Cairo graphics library
python@3.13	3.13.3	Interpreted, interactive, object-oriented programming language

Depends on when building from source:

catch2	3.8.1	Modern, C++-native, test framework
cmake	4.0.2	Cross-platform make
pkgconf	2.4.3	Package compiler and linker metadata toolkit
postgresql@14	14.18	Object-relational database system
postgresql@17	17.5	Object-relational database system

You may need to add RDBASE to your environment variables, e.g.
export RDBASE="\$HOMEBREW_PREFIX/opt/rdkit/share/RDKit"

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