molecular_generation

This script demonstrates how to use TDC oracles for molecular generation tasks including goal-directed generation and distribution learning.

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

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

Content

#!/usr/bin/env python3
"""
TDC Molecular Generation with Oracles Template

This script demonstrates how to use TDC oracles for molecular generation
tasks including goal-directed generation and distribution learning.

Usage:
    python molecular_generation.py
"""

from tdc.generation import MolGen
from tdc import Oracle
import numpy as np


def load_generation_dataset():
    """
    Load molecular generation dataset
    """
    print("=" * 60)
    print("Loading Molecular Generation Dataset")
    print("=" * 60)

    # Load ChEMBL dataset
    data = MolGen(name='ChEMBL_V29')

    # Get training

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