Chemistry Tools

Computational chemistry and cheminformatics. Venv: source /Users/zhangmingda/clawd/.venv/bin/activate

Molecular Properties

# Using RDKit if available, otherwise manual calculations
from sympy import symbols, Eq, solve

# Molecular weight calculation (manual)
ATOMIC_WEIGHTS = {
    'H': 1.008, 'He': 4.003, 'Li': 6.941, 'Be': 9.012, 'B': 10.81,
    'C': 12.011, 'N': 14.007, 'O': 15.999, 'F': 18.998, 'Ne': 20.180,
    'Na': 22.990, 'Mg': 24.305, 'Al': 26.982, 'Si': 28.086, 'P': 30.974,
    'S': 32.065, 'Cl': 35.453, 'Ar': 39.948, 'K': 39.098, 'Ca': 40.078,
    'Fe': 55.845, 'Cu': 63.546, 'Zn': 65.38, 'Br': 79.904, 'Ag': 107.868,
    'I': 126.904, 'Au': 196.967,
}