predict_solubility

This script trains a model to predict aqueous solubility from SMILES strings using the Delaney (ESOL) dataset as an example. Can be adapted for custom datasets.

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/predict-solubility && curl -fsSL https://doutorai.pt/data/lib/skills__predict-solubility.md -o .claude/skills/predict-solubility/SKILL.md

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

Content

#!/usr/bin/env python3
"""
Molecular Solubility Prediction Script

This script trains a model to predict aqueous solubility from SMILES strings
using the Delaney (ESOL) dataset as an example. Can be adapted for custom datasets.

Usage:
    python predict_solubility.py --data custom_data.csv --smiles-col smiles --target-col solubility
    python predict_solubility.py  # Uses Delaney dataset by default
"""

import argparse
import deepchem as dc
import numpy as np
import sys


def train_solubility_model(data_path=None, smiles_col='smiles', target_col='measured log solubility in mols per litre'):


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