Molfeat

If you're doing molecular machine learning, this gives you 100+ ways to turn SMILES strings into feature vectors. It handles everything from classic fingerprints like ECFP and MACCS to pretrained transformer embeddings like ChemBERTa. The three-tier structure is smart: calculators for single molecules, transformers for batches with scikit-learn compatibility, and pretrained models for deep learning embeddings. Parallel processing works out of the box, and you can save configurations as YAML for reproducibility. The real win is not having to cobble together RDKit, DGL, and transformer libraries yourself. Whether you're building QSAR models or screening a million compounds, it consolidates the featurization step into one consistent API.

skills.sh installs: 209
GitHub stars: 33.2K
last updated: Aug 21, 2026

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Install

$ npx -y skills add davila7/claude-code-templates --skill molfeat --agent claude-code

Installs into .claude/skills of the current project.

Files

Molfeat - Molecular Featurization Hub

Overview

Molfeat is a comprehensive Python library for molecular featurization that unifies 100+ pre-trained embeddings and hand-crafted featurizers. Convert chemical structures (SMILES strings or RDKit molecules) into numerical representations for machine learning tasks including QSAR modeling, virtual screening, similarity searching, and deep learning applications. Features fast parallel processing, scikit-learn compatible transformers, and built-in caching.

When to Use This Skill

This skill should be used when working with:

Molecular machine learning: Building QSAR/QSPR models, property prediction
Virtual screening: Ranking compound libraries for biological activity
Similarity searching: Finding structurally similar molecules
Chemical space analysis: Clustering, visualization, dimensionality reduction
Deep learning: Training neural networks on molecular data
Featurization pipelines: Converting SMILES to ML-ready representations
Cheminformatics: Any task requiring molecular feature extraction

Installation

uv pip install molfeat

SKILL.md on GitHub

Details

Repository: github.com/davila7/claude-code-templates
Category: Data Science & ML
First seen: Jun 3, 2026

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