chemprops

Calculate chemical properties of a molecule from a SMILES string using RDKit.

Properties returned: canonical SMILES, molecular formula, molecular weight, LogP, TPSA, H-bond donors/acceptors, rotatable bonds, ring count, heavy atom count, QED drug-likeness score, and Lipinski rule-of-five violations.

Install

pip install .

Usage

As a library:

from chemprops import calc_properties

props = calc_properties('CC(=O)Oc1ccccc1C(=O)O')  # aspirin
print(props['molecular_weight'], props['logp'])

As a CLI (prints JSON):

chemprops 'CC(=O)Oc1ccccc1C(=O)O'

Use as a MARA tool

Import this repo via Tools → Import from GitHub. Example glue code:

import json
from chemprops import calc_properties

def run(smiles):
    return json.dumps(calc_properties(smiles), indent=2)

with one string argument smiles.

This repo declares its RDKit dependency in pyproject.toml, but that is just one way to do it. Import from GitHub also detects dependencies from setup.py, requirements.txt, environment.yml (conda packages), and a Dockerfile (apt packages).