molframe

The high-level Rust API for MolFrame.

molframe is the composition layer of the workspace. It does not implement scientific kernels itself; it connects the shared structural model in molframe-core with format readers, query and geometry primitives, and opt-in analysis domains behind one coherent API.

flowchart LR
    Input["Files / bytes"] --> Facade["molframe facade"]
    Facade --> Formats["Format crates"]
    Formats --> Core["molframe-core<br/>Structure"]

    Core --> Workflow["Typed Workflow DAG"]
    Core --> Direct["Structure-scoped operations"]

    Workflow --> Domains["Scientific domain crates"]
    Direct --> Domains
    Domains --> Result["Typed results<br/>diagnostics · coverage · provenance"]

Architecture

The crate has three main responsibilities:

• I/O dispatch selects a linked format implementation and normalizes the result into the shared Structure.
• Composition exposes a curated API over otherwise independent workspace crates.
• Execution provides typed Node<T> expression graphs compiled once into reusable CompiledWorkflow plans. Compilation validates types and cycles, removes dead/common work, plans lifetimes, and estimates memory before deterministic execution.

The root namespace is intentionally curated around structure handles, I/O, policy, diagnostics, execution context, and workflow types. Algorithms live in the canonical geometry, analysis, surface, trajectory, validation, compare, and other domain namespaces.

Features control how much of the engine is linked. The default build contains the core model plus mmCIF and PDB support; geometry, chemistry, analysis, trajectories, ML interoperability, and other domains are opt-in.

Use molframe for applications that want the complete public API. Depend on individual molframe-* crates when building lower-level integrations or when minimizing the dependency surface matters.