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14 changes: 10 additions & 4 deletions data-manager/silicos-it.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ jobs:
name: 3D shape alignment with shape-it
description: >-
Perform a shape alignment of a set of 3D molecules to a reference 3D molecule using Silicos-it's shape-it tool.
version: '1.0.0'
version: '1.0.1'
category: virtual screening
keywords:
- alignment
Expand All @@ -21,8 +21,12 @@ jobs:
- filter
- 3d
image:
# A third-party image we do not control and cannot republish, so the
# usual "pin an immutable tag" rule cannot be applied here - 'latest'
# is the only tag 3dechem/silicos-it has ever published (2017-08-15).
# See docs/versioning.md in the squonk2-jobs umbrella repository.
name: 3dechem/silicos-it
tag: 'stable'
tag: 'latest'
project-directory: /data
working-directory: /data
fix-permissions: true
Expand Down Expand Up @@ -128,7 +132,7 @@ jobs:
name: Pharmacophore alignment with align-it
description: >-
Perform an alignment of pre-generated pharmacophores to a reference 3D molecule using Silicos-it's align-it tool.
version: '1.0.0'
version: '1.0.1'
category: virtual screening
keywords:
- alignment
Expand All @@ -138,8 +142,10 @@ jobs:
- filter
- 3d
image:
# See the note on shape-it-search above: 'latest' is the only tag this
# third-party image publishes.
name: 3dechem/silicos-it
tag: 'stable'
tag: 'latest'
project-directory: /data
working-directory: /data
fix-permissions: true
Expand Down
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