fix: move similarity-screen-rdkit 'derived-from' to annotation-properties

[tdudgeon]

What broke

im-data-manager-job-decoder 2.7.0 was released on 2026-08-13 and immediately
turned CI red in the
squonk2-jobs umbrella repo:

! Job definition "data-manager/rdkit.yaml" does not comply with schema
Additional properties are not allowed ('derived-from' was unexpected)

It is a real bug, not a schema regression

derived-from is legitimate and supported — 2.7.0 makes it a first-class
property of the new annotation-properties definition. Only its placement here
was wrong. In similarity-screen-rdkit it sits one level too deep, inside
fields-descriptor:

jobs.similarity-screen-rdkit…annotation-properties.fields-descriptor.derived-from   ← wrong
jobs.cluster-butina…annotation-properties.derived-from                              ← the other 8

An indentation slip — 16 spaces where 14 were meant. The other eight occurrences
in this file are correct, which makes the intent unambiguous.

It survived because annotation-properties was declared
additionalProperties: true, so the block was free-form and any key validated.
2.7.0 models it properly and the slip surfaced. This is exactly the class of hole
docs/schema-coverage.md
describes, and closing it found a genuine latent defect first time out.

Why the version bump

Not purely cosmetic. This output has been shipping a fields-descriptor carrying
a stray key and no derived-from annotation at all. Fixing the placement
changes the annotation the Data Manager actually receives, so
similarity-screen-rdkit goes 1.0.1 → 1.0.2 per
the versioning rules.

Verification

Reproduced CI exactly — jote 0.13.0 resolving decoder 2.7.0:

Manifest	Result
manifest-im-virtual-screening.yaml	32/32
manifest-moldb.yaml	12/12
manifest-fragnet-search.yaml	3/3
manifest-im-mordred.yaml	2/2
manifest-dmpk.yaml	1/1
manifest-silicos-it.yaml	0/0

Before the fix, manifest-im-virtual-screening.yaml failed; all six now pass.

I also validated every Job Definition across all ten Job repositories against
the 2.7.0 schema: this was the only violation in the ecosystem, so no other
repository needs changing.

Related

A companion PR in squonk2-jobs pins the decoder in CI. The umbrella workflow
pins JOTE_VERSION but jote declares im-data-manager-job-decoder>=2.6.1 with no
upper bound — the schemas live in the decoder, so they float, and a decoder
release lands as a failure on whatever unrelated PR comes next.

🤖 Generated with Claude Code