Skill UI

Datamol provides a simplified, Pythonic abstraction layer over RDKit, making complex molecular operations accessible for chemical data science. It supports core functionalities including SMILES parsing, structure standardization, calculation of molecular descriptors (e.g., LogP, MW), 3D conformer generation, and efficient parallel batch processing. It is ideal for streamlining molecular data handling in drug discovery and chemical research pipelines.

Molfeat is a comprehensive Python library designed for molecular featurization. It converts chemical structures (SMILES/RDKit) into numerical feature vectors, supporting over 100 featurizers like ECFP, MACCS, and deep embeddings (ChemBERTa). It unifies featurization pipelines, making it ideal for QSAR modeling, virtual screening, and integrating into deep learning ML workflows.

A comprehensive resource detailing the use of scikit-learn, the industry-standard Python library for classical machine learning. Use this skill for the entire ML lifecycle, including supervised tasks (classification, regression), unsupervised tasks (clustering, dimensionality reduction), data preprocessing, model evaluation, and building production-ready pipelines.

Zarr is a robust Python library designed for storing massive N-dimensional arrays. It supports efficient chunking, compression, and parallel I/O, making it ideal for large-scale scientific computing pipelines. Seamlessly integrates with NumPy, Dask, and Xarray, and supports cloud storage backends like S3 and GCS via fsspec, ensuring high performance in cloud-native environments.