molecular_properties

Calculate comprehensive molecular properties and descriptors for molecules. Supports single molecules or batch processing from files.

Skills
Scientific
0

What it does and how to use it

A skill that teaches Claude Code to do scientific tasks well. It is packaged knowledge the model uses whenever it is relevant.

Install the skill (command above).
In Claude Code, describe what you need - the skill turns on by itself when the context fits.
No commands to memorize: you talk in plain language and the skill does the rest.

Install (Claude Code)

mkdir -p .claude/skills/molecular-properties && curl -fsSL https://doutorai.pt/data/lib/skills__molecular-properties.md -o .claude/skills/molecular-properties/SKILL.md

Paste this command into the terminal, in your project folder, and the component installs automatically.

Content

#!/usr/bin/env python3
"""
Molecular Properties Calculator

Calculate comprehensive molecular properties and descriptors for molecules.
Supports single molecules or batch processing from files.

Usage:
    python molecular_properties.py "CCO"
    python molecular_properties.py --file molecules.smi --output properties.csv
"""

import argparse
import sys
from pathlib import Path

try:
    from rdkit import Chem
    from rdkit.Chem import Descriptors, Lipinski
except ImportError:
    print("Error: RDKit not installed. Install with: conda install -c conda-forge rdkit")
    sys.exit(1)


def calcul

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