substructure_filter

Filter molecules based on substructure patterns using SMARTS. Supports inclusion and exclusion filters, and custom pattern libraries.

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/substructure-filter && curl -fsSL https://doutorai.pt/data/lib/skills__substructure-filter.md -o .claude/skills/substructure-filter/SKILL.md

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

Content

#!/usr/bin/env python3
"""
Substructure Filter

Filter molecules based on substructure patterns using SMARTS.
Supports inclusion and exclusion filters, and custom pattern libraries.

Usage:
    python substructure_filter.py molecules.smi --pattern "c1ccccc1" --output filtered.smi
    python substructure_filter.py database.sdf --exclude "C(=O)Cl" --filter-type functional-groups
"""

import argparse
import sys
from pathlib import Path

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


# 

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