chempp 0.1.1

Chem++ for Chemical System Programming

Chem++

Chem++ is a domain-specific programming language and runtime for computational chemistry, integrating a C++-like syntax with chemistry-specific types and functions and optional PubChem lookup support. This package provides:

• A fully functional interpreter (chempp.interpreter) for the Chem++ language.
• A Safe API wrapper (chempp.safe_api) that enforces Parse → Analyze → Interpret order, provides PubChem caching + fallback, and exposes synchronous and asynchronous run helpers.
• A chemistry registry with common types (Atom, Molecule, Reaction) and helper functions.
• Toolkit features for Jupyter notebook integration, static analysis hooks, and a small cache.

Quickstart

import chempp.safe_api as cs

code = '''
float main() {
    // example: create a molecule object and fetch basic property
    Molecule water("H2O");
    float w = molecular_weight("H2O");
    return 0;
}
'''
# synchronous run
result = cs.run(code)

# asynchronous run (useful in notebooks)
import asyncio
asyncio.run(cs.run_async(code))