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Supported Project Types

Use this page to explain which input categories the core workflow can route today and how those categories affect module eligibility.

Current category policy​

The current category policy is centered on small-molecule workflows. Each category determines which module families are:

  • Required
  • Optional
  • Exploratory
  • Disabled

This is operationally important because the supported project type is not just a label. It directly affects what the system can evaluate and which downstream outputs are meaningful.

Category summaries​

Ligand only, no structure, no assays​

Category ID: SMALL_MOLECULE__LIGAND_ONLY__NO_STRUCTURE__NO_ASSAYS

Use this path for fast-fail triage when you only have SMILES plus a target identifier, with no receptor structure and no labeled assay table.

  • Required modules emphasize chemistry, toxicity, manufacturability, precedent, and readiness assessment
  • Structure-dependent physics modules are disabled
  • Exploratory forecasting is permitted but should not be mistaken for baseline support

Structure present, no MD trajectory​

Category ID: SMALL_MOLECULE__STRUCTURE_PRESENT__NO_MD_TRAJ

Use this path when receptor structure is available and docking-style analyses are possible, but trajectory-dependent dynamics analysis is not yet in scope.

  • Docking becomes required
  • Dynamics and quantum-heavy methods remain optional or disabled depending on runtime needs

Structure present, MD enabled​

Category ID: SMALL_MOLECULE__STRUCTURE_PRESENT__MD_ENABLED

Use this path when structure is available and deeper structural-dynamics analyses are eligible from generated or provided trajectories.

  • Dynamics-aware modules become part of the expected path
  • Additional structure and solvent-sensitive modules can become optional

Physics audit eligible​

Category ID: SMALL_MOLECULE__STRUCTURE_PRESENT__PHYSICS_AUDIT_ELIGIBLE

Use this path only when ligand preparation and preflight constraints make the physics audit path safe to run.

  • Physics audit is optional rather than universal
  • Eligibility is gated by preflight-style constraints, not just by the presence of a structure file

Labeled assays available​

Category ID: SMALL_MOLECULE__HAS_LABELED_ASSAYS

Use this path when sufficient labeled activity data exists to support validation or calibration workflows.

  • Assay-aware validation modules become relevant
  • Several structure-heavy physics modules can still remain disabled if the assay-led path is the primary framing

Canonical module baseline​

The current policy also documents a canonical baseline set across the 40-module framing:

  • 25 modules in the standard run path
  • 14 modules explicitly skipped in the baseline
  • 1 module marked failed in the captured policy snapshot

That baseline should be treated as a policy snapshot for documentation and alignment, not as a guarantee that every environment runs the exact same module set under every category.

Why this page matters​

This page helps users answer two questions early:

  1. Is my project category actually supported by the current workflow
  2. Which module families should I expect to run, remain optional, or stay disabled

For the module-family view, see Module Index.