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DDOS-6033: feat: support for combined system prep an rbfe - #564

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sg-s merged 20 commits into
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rbfe-v5
Jun 9, 2026
Merged

sg-s merged 20 commits into
mainfrom
rbfe-v5

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@sg-s sg-s commented Jun 2, 2026 •

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Pull request overview

This PR adds first-class SDK support for the platform’s combined RBFE workflow tool (deeporigin.rbfe), including a new RBFE execution class with multiple modes, updated tool registry wiring, and accompanying docs/tests.

Changes:

  • Introduces deeporigin.drug_discovery.rbfe.RBFE (+ RBFEParams alias) to submit batch RBFE executions in full, sysprep, or rbfe modes.
  • Updates the platform tool registry entry for "rbfe" to target deeporigin.rbfe@0.1.0.
  • Adds unit tests and updates RBFE documentation pages/tutorial content.

Reviewed changes

Copilot reviewed 7 out of 7 changed files in this pull request and generated 3 comments.

Show a summary per file
File Description
tests/test_rbfe.py Adds unit tests for RBFE parameter construction and submission payload shape.
src/platform/constants.py Points the "rbfe" tool mapping at deeporigin.rbfe and pins version 0.1.0.
src/drug_discovery/rbfe.py Implements the new RBFE execution class, mode validation, and payload building.
src/drug_discovery/__init__.py Exposes RBFE and RBFEParams via the deeporigin.drug_discovery package API.
docs/notebooks/clean/docking-many-ligands.ipynb Adds two (currently empty) code cells at the end of the notebook.
docs/dd/tutorial/rbfe.md Updates tutorial guidance to use the new RBFE class and tool key.
docs/dd/ref/rbfe.md Updates RBFE reference page to describe RBFE modes and usage.

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Comment thread src/drug_discovery/rbfe.py Outdated
Comment thread src/drug_discovery/rbfe.py
Comment thread docs/notebooks/clean/docking-many-ligands.ipynb Outdated
@sg-s sg-s changed the title feat: support for combined system prep an rbfe DDOS-6033: feat: support for combined system prep an rbfe Jun 2, 2026

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Pull request overview

Copilot reviewed 50 out of 54 changed files in this pull request and generated 9 comments.

Comment thread docs/notebooks/clean/rbfe-4-konnektor.ipynb Outdated
Comment thread docs/notebooks/clean/rbfe-4-konnektor.ipynb Outdated
Comment thread docs/notebooks/clean/rbfe-4-konnektor.ipynb Outdated
Comment thread docs/notebooks/clean/rbfe-4-konnektor.ipynb
Comment thread docs/notebooks/clean/rbfe-3-many-pairs-workflow.ipynb Outdated
Comment thread docs/notebooks/clean/rbfe-3-many-pairs-workflow.ipynb
Comment thread docs/notebooks/clean/rbfe-3-many-pairs-workflow.ipynb
Comment thread docs/dd/tutorial/rbfe.md Outdated
Comment thread docs/dev/mock-server.md Outdated
sg-s added 3 commits June 9, 2026 08:44
Integrate main's Completed status normalization with RBFE workflow
quotation summing, progress tree display, and watch-loop tests.

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Pull request overview

Copilot reviewed 63 out of 67 changed files in this pull request and generated 5 comments.

Comment thread src/drug_discovery/execution.py Outdated
Comment thread docs/notebooks/clean/rbfe-4-konnektor.ipynb Outdated
Comment thread docs/notebooks/clean/rbfe-4-konnektor.ipynb
Comment thread docs/notebooks/clean/rbfe-3-many-pairs-workflow.ipynb
Comment thread docs/notebooks/clean/rbfe-5-many-ligands-workflow.ipynb Outdated

This branch had an error being deployed

2 failed and 2 inactive deployments
docs — fc165c76 Deployed Jun 9, 2026 by sg-s via build-docs #516
dev — fc165c76 Deployed Jun 9, 2026 by sg-s via level-1-tests (3.13, dev) #371
prod — fc165c76 Deployed Jun 9, 2026 by sg-s via level-1-tests (3.13, prod) #371
staging — fc165c76 Deployed Jun 9, 2026 by sg-s via level-1-tests (3.13, staging) #371
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