molfeat

SKILL.md

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