Tools for creating machine-learning datasets from macromolecular structure
Project description
Macromolecule Census is a set of tools for creating machine-learning datasets from macromolecular structure data, especially those made available by the protein data bank (PDB). The purpose of these tools is to account for the following:
Filter for high-quality (e.g. high resolution, low R-factor), low-redundancy (i.e. sequence identity cutoffs) structures.
Make robust training/validation/test splits by accounting for domain-level structural similarities.
Store atomic coordinates in a compact, portable, standard format (SQLite).
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