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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(+RBFEParamsalias) to submit batch RBFE executions infull,sysprep, orrbfemodes. - Updates the platform tool registry entry for
"rbfe"to targetdeeporigin.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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Integrate main's Completed status normalization with RBFE workflow quotation summing, progress tree display, and watch-loop tests.
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