rdkit
Install command:
brew install rdkitOpen-source chemoinformatics library
License: BSD-3-Clause
Formula JSON API: /api/formula/rdkit.json
Formula code: rdkit.rb on GitHub
Bottle (binary package) installation support provided for:
| Apple Silicon | sequoia | ✅ |
|---|---|---|
| sonoma | ✅ | |
| ventura | ✅ | |
| Intel | sonoma | ✅ |
| ventura | ✅ | |
| 64-bit linux | ✅ | |
Current versions:
| stable | ✅ | 2024.09.1 |
| head | ⚡️ | HEAD |
Depends on:
| boost | 1.86.0 | Collection of portable C++ source libraries |
| boost-python3 | 1.86.0 | C++ library for C++/Python3 interoperability |
| cairo | 1.18.2 | 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 | 1.07.1 | IUPAC International Chemical Identifier |
| maeparser | 1.3.1 | Maestro file parser |
| numpy | 2.1.2 | Package for scientific computing with Python |
| py3cairo | 1.27.0 | Python 3 bindings for the Cairo graphics library |
| python@3.12 | 3.12.7 | Interpreted, interactive, object-oriented programming language |
Depends on when building from source:
| catch2 | 3.7.1 | Modern, C++-native, header-only, test framework |
| cmake | 3.30.5 | Cross-platform make |
| pkg-config | 0.29.2 | Manage compile and link flags for libraries |
| postgresql@14 | 14.13 | Object-relational database system |
| postgresql@17 | 17.0 | Object-relational database system |
| You may need to add RDBASE to your environment variables, e.g. export RDBASE="\$HOMEBREW_PREFIX/opt/rdkit/share/RDKit" |
Analytics:
| Installs (30 days) | |
|---|---|
rdkit |
335 |
| Installs on Request (30 days) | |
rdkit |
300 |
| Build Errors (30 days) | |
rdkit |
1 |
| Installs (90 days) | |
rdkit |
906 |
| Installs on Request (90 days) | |
rdkit |
803 |
| Installs (365 days) | |
rdkit |
4,440 |
rdkit --HEAD |
8 |
| Installs on Request (365 days) | |
rdkit |
3,855 |
rdkit --HEAD |
8 |
