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lines changed Original file line number Diff line number Diff line change @@ -3,6 +3,56 @@ kind: DataManagerWorkflow
33kind-version : " 2025.1"
44name : python-workflow
55description : A simple python experimental workflow
6+
7+ # Some meaningless variables.
8+ # Just to make sure the decoder accepts this.
9+ # The Workflow engin eis not (yet) interested in this block.
10+ variables :
11+ inputs :
12+ type : object
13+ required :
14+ - inputFile
15+ properties :
16+ inputFile :
17+ title : Molecules to pick from
18+ mime-types :
19+ - squonk/x-smiles
20+ type : file
21+ seeds :
22+ title : Molecules that are already picked
23+ mime-types :
24+ - squonk/x-smiles
25+ type : file
26+ multiple : true
27+ outputs :
28+ type : object
29+ properties :
30+ outputFile :
31+ title : Output file
32+ mime-types :
33+ - chemical/x-csv
34+ creates : ' {{ outputFile }}'
35+ type : file
36+ options :
37+ type : object
38+ required :
39+ - count
40+ properties :
41+ outputFile :
42+ title : Output file name
43+ type : string
44+ pattern : " ^[A-Za-z0-9_/\\ .\\ -]+$"
45+ default : diverse.smi
46+ count :
47+ title : Number of molecules to pick
48+ type : integer
49+ minimum : 1
50+ threshold :
51+ title : Similarity threshold
52+ type : number
53+ minimum : 0
54+ maximum : 1
55+
656variable-mapping :
757 inputs :
858 - name : candidateMolecules
Original file line number Diff line number Diff line change @@ -30,9 +30,9 @@ properties:
3030 variables :
3131 # A Job-compliant set of variable declarations for the workflow.
3232 # This block structure is a reproduction of that used in Job definitions
33- # and, like JObs , has no current schema.
33+ # and, like Jobs , has no current schema so we permit anything here .
3434 type : object
35- additionalProperties : false
35+ additionalProperties : true
3636 variable-mapping :
3737 # Workflow-specific variable declarations,
3838 # used (at the moment) to map workflow variables to steps.
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