COSMOLKIT BLOG

Rust cheminformatics notes

Technical articles about building, evaluating, and validating open-source molecular software in Rust. Read the complete series from API architecture through validation evidence.

OVERVIEWPUBLISHED

Rust Cheminformatics Beyond RDKit Bindings

Redesigning molecular APIs around value semantics, explicit mutation, ownership, and safe chemistry state boundaries.

Read article>

STATE SEMANTICSPUBLISHED

Rust Cheminformatics State Management

Operation contracts, in-place mutation, cache invalidation, state migration, and semantic safety.

Read article>

SOURCE PORTINGPUBLISHED

Rust Cheminformatics Porting

Why COSMolKit ports pinned RDKit source semantics instead of fitting reimplementations to an output corpus.

Read article>

VALIDATIONPUBLISHED

Rust Cheminformatics Validation

From ChEMBL 37 to billions of exact RDKit comparisons across algorithms, state, RNG, batch, and concurrency.

Read article>