> ## Documentation Index
> Fetch the complete documentation index at: https://kalarislabs.com/llms.txt
> Use this file to discover all available pages before exploring further.

# deepchem — AI agent skill for chemistry and drug discovery

> Molecular ML with diverse featurizers and pre-built datasets.

# `deepchem`

> Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when you want extensive featurization options and MoleculeNet benchmarks. Best for quick experiments with pre-trained models, diverse molecular representations. For graph-first PyTorch workflows use torchdrug; for benchmark datasets use pytdc.

**Category:** [chemistry-and-drug-discovery](/skills#chemistry-and-drug-discovery) · **License:** MIT · **Version:** 1.5

## Install

```bash theme={null}
npx research-agent-skills install deepchem
npx skills add KalarisLabs/research-agent-skills --skill deepchem
```

## When to use it

Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when you want extensive featurization options and MoleculeNet benchmarks. Best for quick experiments with pre-trained models, diverse molecular representations. For graph-first PyTorch workflows use torchdrug; for benchmark datasets use pytdc.

## Full playbook

Read [SKILL.md](https://github.com/KalarisLabs/research-agent-skills/blob/main/skills/deepchem/SKILL.md) for the complete workflow, references and any scripts. The agent installer copies the full skill folder.