Datamol Cheminformatics

소개

Datamol is a specialized skill that provides a lightweight, Pythonic abstraction layer over RDKit, making complex molecular operations accessible and efficient. It offers sensible defaults for standard drug discovery tasks such as SMILES parsing, structure standardization, molecular descriptor calculation, and 3D conformer generation. By integrating parallel processing and cloud storage support, it enables developers to build high-performance chemistry pipelines while maintaining full compatibility with the RDKit ecosystem using native molecule objects.

주요 기능

• Molecular format conversion for SMILES, InChI, and SELFIES
• Advanced 3D conformer generation and RMSD-based clustering
• High-performance batch computation of descriptors and fingerprints
• Automated structure standardization and chemical sanitization
• Built-in parallelization and remote file support for S3 and GCS
• 81 GitHub stars

사용 사례

• Automating drug-likeness filtering and scaffold analysis for SAR studies
• Generating high-quality molecular visualizations and alignments for reports
• Preparing large-scale molecular datasets for machine learning training