filter_molecules
This script provides a production-ready workflow for filtering compound libraries using medchem rules, structural alerts, and custom constraints.
- 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.
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Install (Claude Code)
mkdir -p .claude/skills/filter-molecules && curl -fsSL https://doutorai.pt/data/lib/skills__filter-molecules.md -o .claude/skills/filter-molecules/SKILL.mdPaste this command into the terminal, in your project folder, and the component installs automatically.
Content
#!/usr/bin/env python3
"""
Batch molecular filtering using medchem library.
This script provides a production-ready workflow for filtering compound libraries
using medchem rules, structural alerts, and custom constraints.
Usage:
python filter_molecules.py input.csv --rules rule_of_five,rule_of_cns --alerts nibr --output filtered.csv
python filter_molecules.py input.sdf --rules rule_of_drug --lilly --complexity 400 --output results.csv
python filter_molecules.py smiles.txt --nibr --pains --n-jobs -1 --output clean.csv
"""
import argparse
import sys
from pathlib import Path
from t
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