rdkit
Install command:
brew install rdkitOpen-source chemoinformatics library
License: BSD-3-Clause
Development: Pull requests
Formula JSON API: /api/formula/rdkit.json
Formula code: rdkit.rb on GitHub
Bottle (binary package) installation support provided for:
| macOS on Apple Silicon |
golden gate | ✅ |
|---|---|---|
| tahoe | ✅ | |
| sequoia | ✅ | |
| sonoma | ✅ | |
| Linux | ARM64 | ✅ |
| x86_64 | ✅ |
Current versions:
| stable | ✅ | 2026.03.6 |
| head | ⚡️ | HEAD |
Depends on:
| boost | 1.92.0 | Collection of portable C++ source libraries |
| boost-python3 | 1.92.0 | C++ library for C++/Python3 interoperability |
| cairo | 1.18.6 | Vector graphics library with cross-device output support |
| coordgen | 3.0.2 | Schrodinger-developed 2D Coordinate Generation |
| eigen | 5.0.1 | C++ template library for linear algebra |
| freetype | 2.14.3 | Software library to render fonts |
| inchi | 1.07.5 | IUPAC International Chemical Identifier |
| maeparser | 1.3.3 | Maestro file parser |
| numpy | 2.5.3 | Package for scientific computing with Python |
| py3cairo | 1.29.1 | Python 3 bindings for the Cairo graphics library |
| python@3.14 | 3.14.7 | Interpreted, interactive, object-oriented programming language |
Depends on when building from source:
| catch2 | 3.16.0 | Modern, C++-native, test framework |
| cmake | 4.4.3 | Cross-platform make |
| pkgconf | 3.0.7 | Package compiler and linker metadata toolkit |
| postgresql@17 | 17.11 | Object-relational database system |
| postgresql@18 | 18.6 | Object-relational database system |
Uses from macOS: expat (since macOS Sequoia)
| You may need to add RDBASE to your environment variables, e.g. export RDBASE=\$HOMEBREW_PREFIX/opt/rdkit/share/RDKit |
Analytics:
| 30 days | 90 days | 365 days | |
|---|---|---|---|
| Installs | 55 | 360 | 1,827 |
Installs (--HEAD) | 0 | 0 | 2 |
| Installs on Request | 36 | 245 | 1,262 |
Installs on Request (--HEAD) | 0 | 0 | 2 |
| Build Errors | 1 |