sergeinikolenko/burette/molecule-collection

Molecule Collection

Use this workflow for SDF sets, property tables, score tables, filtered collections, and selected molecule review.

Workflow

1. Prepare or receive a local SDF/CSV/JSON artifact outside Burette when

computation is required.

1. Validate the collection as a bounded molecular artifact before rendering.
2. Render reviewed rows in a Burette side panel or open the collection as a

normal workspace document.

1. If the user selects a row, hand the selected molecule or derived structure

back to open-workspace or molstar-scene.

Data Contract

Rows should stay compact and reviewable. Keep useful fields for exploration:

• molecule id or title;
• SMILES or source record id when safe;
• score or property columns;
• filter flags;
• source path or run id.

Do not claim filtering or property calculation happened inside Burette unless a Burette runtime actually performed it. Prefer external RDKit or workflow tools for chemistry computation, then display the reviewed results in Burette.