rdkit

Install command:
brew install rdkit

Open-source chemoinformatics library

https://rdkit.org/

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 sonoma
ventura
monterey
Intel sonoma
ventura
monterey
64-bit linux

Current versions:

stable 2024.03.5
head ⚡️ HEAD

Depends on:

boost 1.85.0 Collection of portable C++ source libraries
boost-python3 1.85.0 C++ library for C++/Python3 interoperability
cairo 1.18.0 Vector graphics library with cross-device output support
eigen 3.4.0 C++ template library for linear algebra
freetype 2.13.2 Software library to render fonts
numpy 2.0.0 Package for scientific computing with Python
postgresql@14 14.12 Object-relational database system
py3cairo 1.26.1 Python 3 bindings for the Cairo graphics library
python@3.12 3.12.4 Interpreted, interactive, object-oriented programming language

Depends on when building from source:

catch2 3.6.0 Modern, C++-native, header-only, test framework
cmake 3.30.1 Cross-platform make
pkg-config 0.29.2 Manage compile and link flags for libraries
swig 4.2.1 Generate scripting interfaces to C/C++ code
You may need to add RDBASE to your environment variables.
For Bash, put something like this in your $HOME/.bashrc:
    export RDBASE=$HOMEBREW_PREFIX/opt/rdkit/share/RDKit

Analytics:

Installs (30 days)
rdkit 381
Installs on Request (30 days)
rdkit 301
Build Errors (30 days)
rdkit 2
Installs (90 days)
rdkit 1,133
rdkit --HEAD 1
Installs on Request (90 days)
rdkit 931
rdkit --HEAD 1
Installs (365 days)
rdkit 4,248
rdkit --HEAD 11
Installs on Request (365 days)
rdkit 3,678
rdkit --HEAD 11
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