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rdkit

brew install rdkit v2026.03.3 BSD-3-Clause

Open-source chemoinformatics library

134
30-day installs · #3080
439
90-day · #3038
2.0k
365-day · #2800

Runtime dependencies

boost boost-python3 cairo coordgen eigen freetype inchi maeparser numpy py3cairo python@3.14

Build dependencies

catch2 cmake pkgconf postgresql@17 postgresql@18

Links

Caveats

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