chem-env

chem-env is a small Python package for chemistry utilities that can be run locally or deployed as a Modal app.

It includes tools for cheminformatics, molecular conversion, reaction utilities, PubChem lookups, clinical trial queries, and spectra simulation.

Install

pip install -e .

Usage

Run the CLI:

chemenv --help

Deploy the Modal app:

chemenv deploy

Call a deployed function:

import modal

app_name = "chemenv"
fxn = modal.Function.lookup(app_name, "get_tanimoto_similarity")
result = await fxn.remote.aio("CCO", "CC")

Development

pip install -e ".[dev]"
pytest

Citation

@article{ríos-garcía2026ai,
  title   = {AI scientists produce results without reasoning scientifically},
  author  = {Martiño Ríos-García and Nawaf Alampara and Chandan Gupta and Indrajeet Mandal and Sajid Mannan and Ali Asghar Aghajani and N. M. Anoop Krishnan and Kevin Maik Jablonka},
  year    = {2026},
  journal = {arXiv preprint arXiv: 2604.18805}
}