Skip to content

Installation

Requirements

  • Python ≥ 3.8
  • No C/C++ compiler required
  • No conda required

Install from PyPI

pip install chematic

That's it. chematic ships as a pre-built binary wheel for:

Platform x86_64 aarch64 (Apple M-series / AWS Graviton)
Linux yes yes
macOS yes yes
Windows yes —

Verify the installation

import chematic
print(chematic.__version__)

mol = chematic.from_smiles("c1ccccc1")
print(mol.formula)   # C6H6

Optional dependencies

chematic itself has no required runtime dependencies beyond Python and numpy.

For the cookbook examples you may also want:

pip install pandas scikit-learn matplotlib

Build from source

If a pre-built wheel is not available for your platform:

pip install maturin
git clone https://github.com/kent-tokyo/chematic
cd chematic/crates/chematic-py
maturin develop --release

Requires Rust ≥ 1.75 (rustup install stable).