brew install rdkit
Open-source chemoinformatics library
License: BSD-3-Clause
Formula JSON API: /api/formula/rdkit.json
Bottle JSON API: /api/bottle/rdkit.json
Formula code: rdkit.rb
on GitHub
Bottle (binary package) installation support provided for:
Intel | monterey | ✅ |
---|---|---|
big sur | ✅ | |
catalina | ✅ | |
64-bit linux | ✅ | |
Apple Silicon | monterey | ✅ |
big sur | ✅ |
Current versions:
stable | ✅ | 2022.03.2 |
head | ⚡️ | HEAD |
Depends on:
boost | 1.78.0 | Collection of portable C++ source libraries |
boost-python3 | 1.78.0 | C++ library for C++/Python3 interoperability |
eigen | 3.4.0 | C++ template library for linear algebra |
freetype | 2.12.0 | Software library to render fonts |
numpy | 1.22.4 | Package for scientific computing with Python |
postgresql | 14.3 | Object-relational database system |
py3cairo | 1.21.0 | Python 3 bindings for the Cairo graphics library |
python@3.9 | 3.9.13 | Interpreted, interactive, object-oriented programming language |
Depends on when building from source:
catch2 | 2.13.9 | Modern, C++-native, header-only, test framework |
cmake | 3.23.1 | Cross-platform make |
swig | 4.0.2 | 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 $HOME/.bashrc: export RDBASE=$(brew --prefix)/share/RDKit |
Analytics (macOS):
Installs (30 days) | |
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rdkit |
440 |
Installs on Request (30 days) | |
rdkit |
234 |
Build Errors (30 days) | |
rdkit |
0 |
Installs (90 days) | |
rdkit |
1,054 |
rdkit --HEAD |
8 |
Installs on Request (90 days) | |
rdkit |
691 |
rdkit --HEAD |
8 |
Installs (365 days) | |
rdkit |
2,721 |
rdkit --HEAD |
42 |
Installs on Request (365 days) | |
rdkit |
2,359 |
rdkit --HEAD |
42 |
Analytics (Linux):
Installs (30 days) | |
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rdkit |
2 |
Installs on Request (30 days) | |
rdkit |
1 |
Build Errors (30 days) | |
rdkit |
0 |
Installs (90 days) | |
rdkit |
26 |
Installs on Request (90 days) | |
rdkit |
3 |
Installs (365 days) | |
rdkit |
41 |
rdkit --HEAD |
2 |
Installs on Request (365 days) | |
rdkit |
18 |
rdkit --HEAD |
2 |