SergeiNikolenko

workflow-results

"Use when accepting and displaying externally produced protein prep, ligand prep, docking, MD, cleanup, or bulk property artifacts."

SergeiNikolenko 70 5 Actualitzat fa 3 mesos

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GitHub

Instal·la

npx skillscat add sergeinikolenko/burette/workflow-results

Instal·la des del registre de SkillsCat.

SKILL.md

Workflow Results

Burette is a workspace interface, not a general job manager. Heavy
workflows should run through domain tools or servers, then hand local artifacts
back to Burette.

External Workflows

Treat these as external unless a dedicated Burette runtime is added:

  • protein preparation;
  • ligand preparation;
  • docking;
  • molecular dynamics setup and production;
  • trajectory cleanup;
  • bulk SDF property calculation.

Intake Contract

Each result bundle should provide:

  • display artifacts: PDB/CIF/SDF/trajectory files;
  • metric artifacts: CSV/JSON tables;
  • report artifacts: markdown or HTML converted to bounded report blocks;
  • provenance: source path, server/job id, command summary, warnings, errors.

Validate the bounded manifest/snapshot before rendering. Use
open-workspace to display structures and molecular-report for notes, plots,
and result summaries.

Safety

Server submission, overwrites, and irreversible cleanup require explicit
confirmation outside this app interface. Do not hide those side effects behind a
viewer action.

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