DescriptaStorus
A Python library for fast random access to chemical descriptors and molecule indices, optimized for machine learning workflows.
What is DescriptaStorus?
DescriptaStorus is a Python library for computing, storing, and accessing chemical descriptors, optimized for machine learning applications in cheminformatics. It provides fast random access to precomputed molecular properties and indexed molecule files, streamlining the preparation of chemical datasets for model training and evaluation.
Cheminformatics researchers, computational chemists, and data scientists working on molecular machine learning projects who need efficient descriptor management and reproducible workflows.
Developers choose DescriptaStorus for its performance-optimized storage and retrieval of chemical descriptors, its integration with RDKit, and its focus on reproducibility—enabling consistent descriptor generation across different environments.
Overview
Descriptor computation(chemistry) and (optional) storage for machine learning
Use Cases
Best For
- Generating and storing RDKit descriptors for large chemical datasets
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