chemical-formula-rs 0.1.3

Python bindings for chemical-formula

chemical-formula-rs

Python bindings for the Rust chemical-formula parser.

Use this package to parse chemical formulas, convert between molecular and weight-percent representations, and calculate molecular weights. It supports ordinary formulas such as H2O, weight-percent annotations such as Pt5wt%/SiO2, and flexible catalyst loading notation such as 1%Pt/SiO2, Pt1%/SiO2, and 1wt%Pt@SiO2.

Installation

pip install chemical-formula-rs

With uv:

uv add chemical-formula-rs

Quick Start

import chemical_formula_rs as cf

catalyst = cf.parse_formula("1%Pt/SiO2")

print(catalyst)
# {
#     "formula": "Pt1wt%O2Si",
#     "elements": ["O", "Si", "Pt"],
#     "stoichiometry": {"O": 2.0, "Si": 1.0},
#     "wt_percent": {"Pt": 1.0},
# }

molecular = cf.to_molecular_formula("1%Pt/SiO2")
print(molecular["stoichiometry"]["Pt"])
# 0.0031109624054201776

water = cf.to_wt_percent("H2O")
print(water["wt_percent"])
# {"H": 11.19067443796836, "O": 88.80932556203165}

print(cf.molecular_weight("H2O"))
# 18.015

API

FormulaSummary is returned as a dictionary:

{
    "formula": str,
    "elements": list[str],
    "stoichiometry": dict[str, float],
    "wt_percent": dict[str, float],
}

• parse_formula(input: str) -> FormulaSummary
• to_molecular_formula(input: str) -> FormulaSummary
• to_wt_percent(input: str) -> FormulaSummary
• molecular_weight(input: str) -> float

Parsing and conversion errors raise ValueError.

Supported Notation Examples

These examples all describe 1 wt% Pt on silica:

cf.parse_formula("1%Pt/SiO2")
cf.parse_formula("Pt1%/SiO2")
cf.parse_formula("1wt%Pt/SiO2")
cf.parse_formula("Pt1wt%/SiO2")
cf.parse_formula("1wt%Pt@SiO2")
cf.parse_formula("1 wt % Pt / SiO2")

Bare % is interpreted as wt%.

Nested materials are supported:

composite = cf.to_wt_percent("(Pt5wt%/SiO2)50wt%(CeO2)50wt%")

print(composite["wt_percent"]["Pt"])
# 2.5000000000000004

Package Notes

The Python extension is built with PyO3 and ships the shared Rust parser as a native module imported through chemical_formula_rs.