From 7f75872c0405c5fe4a424020535fdee8d7981cfd Mon Sep 17 00:00:00 2001 From: Tim Dudgeon Date: Thu, 13 Aug 2026 10:25:07 +0100 Subject: [PATCH] fix: move similarity-screen-rdkit 'derived-from' to annotation-properties 'derived-from' was nested one level too deep, inside 'fields-descriptor', rather than sitting alongside it under 'annotation-properties'. The other eight occurrences in this file are placed correctly; this one is an indentation slip. It went unnoticed because 'annotation-properties' was declared 'additionalProperties: true' in the Job Definition schema, so the whole block was free-form and any key validated. im-data-manager-job-decoder 2.7.0 (released 2026-08-13) models the block properly, and the misplaced key now fails validation: ! Job definition "data-manager/rdkit.yaml" does not comply with schema Additional properties are not allowed ('derived-from' was unexpected) 'derived-from' is legitimate and supported - it is a first-class property of the new 'annotation-properties' definition. Only its placement was wrong. This is not purely cosmetic: the output has been emitting a 'fields-descriptor' carrying a stray key and no 'derived-from' annotation at all. Fixing the placement changes the annotation the Data Manager receives, so the Job version is bumped 1.0.1 -> 1.0.2. Verified with jote 0.13.0 against decoder 2.7.0 - all six manifests pass 'jote --dry-run' (32/32 for manifest-im-virtual-screening.yaml). Co-Authored-By: Claude Opus 5 --- data-manager/rdkit.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/data-manager/rdkit.yaml b/data-manager/rdkit.yaml index 6e143ed..cb0c4bb 100644 --- a/data-manager/rdkit.yaml +++ b/data-manager/rdkit.yaml @@ -944,7 +944,7 @@ jobs: Filters molecules by molecular similarity using RDKit. A number of descriptors and metrics are available. Query molecule(s) are specified from a project file or as SMILES. - version: '1.0.1' + version: '1.0.2' category: comp chem keywords: - rdkit @@ -1048,7 +1048,7 @@ jobs: Geometric mean of similarities required: true active: true - derived-from: inputFile + derived-from: inputFile options: type: object required: