Chemistry Tools
Computational chemistry tools including molecular structure, chemical reactions...
Install
npx skills add beita6969/ScienceClaw --skill chemistry-tools -g -a claude-code -y- Repository
- beita6969/ScienceClaw1k
- Category
- Engineering
- Updated
- 5d ago
- License
- MIT
- Context cost
- Lightabout 1,087 tokens
- Runs scripts
- No, instructions only
What it does
Computational chemistry tools including molecular structure, chemical reactions, thermodynamics, spectroscopy analysis, and cheminformatics. Use when user works with chemical formulas, molecular structures, reaction balancing, thermodynamic calculations, or chemical databases (PubChem, ChemSpider). Triggers on "chemical structure", "molecular weight", "balance equation", "reaction", "thermodynamics", "spectroscopy", "SMILES", "PubChem", "chemical formula", "stoichiometry".
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,
}
import re
def molecular_weight(formula):
"""Calculate MW from chemical formula like 'C6H12O6'"""
elements = re.findall(r'([A-Z][a-z]?)(\d*)', formula)
mw = sum(ATOMIC_WEIGHTS.get(el, 0) * (int(n) if n else 1) for el, n in elements)
return mw
# Example
print(f"Glucose (C6H12O6): {molecular_weight('C6H12O6'):.3f} g/mol")
Chemical Equation Balancing
from sympy import Matrix, lcm
