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

# molfeat — AI agent skill for chemistry and drug discovery

> Converts SMILES strings or RDKit/datamol molecules into numerical features using molfeat (0.11.0), which provides calculators, scikit-learn compatible tra…

# `molfeat`

> Converts SMILES strings or RDKit/datamol molecules into numerical features using molfeat (0.11.0), which provides calculators, scikit-learn compatible transformers, and pretrained embedding models. Covers fingerprints (ECFP, MACCS, MAP4), RDKit and Mordred descriptors, pharmacophore descriptors, and pretrained models such as ChemBERTa and GIN, with parallel processing and caching. Use when building QSAR or QSPR models from SMILES. Use when choosing among molecular featurizers for a property prediction task. Use when generating embeddings for virtual screening, similarity search, or chemical space clustering. Use when adding a featurizer to a scikit-learn pipeline. Not for general cheminformatics tasks such as reading or editing structures, which belong to RDKit itself.

**Category:** [chemistry-and-drug-discovery](/skills#chemistry-and-drug-discovery) · **License:** Apache-2.0 license · **Version:** 1.2

## Install

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

## When to use it

Converts SMILES strings or RDKit/datamol molecules into numerical features using molfeat (0.11.0), which provides calculators, scikit-learn compatible transformers, and pretrained embedding models. Covers fingerprints (ECFP, MACCS, MAP4), RDKit and Mordred descriptors, pharmacophore descriptors, and pretrained models such as ChemBERTa and GIN, with parallel processing and caching. Use when building QSAR or QSPR models from SMILES. Use when choosing among molecular featurizers for a property prediction task. Use when generating embeddings for virtual screening, similarity search, or chemical space clustering. Use when adding a featurizer to a scikit-learn pipeline. Not for general cheminformatics tasks such as reading or editing structures, which belong to RDKit itself.

## Full playbook

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