MolFoundry#
MolFoundry
MolFoundry is a Python library for rule-based graph transformation applied to chemistry: build molecules from SMILES / InChI / molfiles, define reaction rules, expand derivation graphs (reaction networks), and run rule-based stochastic simulations. The Python API is a thin, typed surface over a vendored JavaScript compute engine and a native InChI library.
import molfoundry as mf
water = mf.smiles("O", "water")
print(water.exactMass, water.inchi)
18.010564684 InChI=1S/H2O/h1H2
Getting started
Install the package and run your first snippets — create molecules and inspect their properties.
API reference
Every public name re-exported from the top-level molfoundry package, generated
from the source with type hints.
Examples
Full, runnable worked examples.
Concepts
Graphs, rules, derivation graphs, strategies, and stochastic simulation — the building blocks of MolFoundry.