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lines changed Original file line number Diff line number Diff line change @@ -3,6 +3,56 @@ kind: DataManagerWorkflow
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kind-version : " 2025.1"
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name : python-workflow
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description : A simple python experimental workflow
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+
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+ # Some meaningless variables.
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+ # Just to make sure the decoder accepts this.
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+ # The Workflow engin eis not (yet) interested in this block.
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+ variables :
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+ inputs :
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+ type : object
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+ required :
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+ - inputFile
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+ properties :
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+ inputFile :
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+ title : Molecules to pick from
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+ mime-types :
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+ - squonk/x-smiles
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+ type : file
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+ seeds :
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+ title : Molecules that are already picked
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+ mime-types :
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+ - squonk/x-smiles
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+ type : file
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+ multiple : true
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+ outputs :
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+ type : object
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+ properties :
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+ outputFile :
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+ title : Output file
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+ mime-types :
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+ - chemical/x-csv
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+ creates : ' {{ outputFile }}'
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+ type : file
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+ options :
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+ type : object
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+ required :
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+ - count
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+ properties :
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+ outputFile :
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+ title : Output file name
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+ type : string
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+ pattern : " ^[A-Za-z0-9_/\\ .\\ -]+$"
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+ default : diverse.smi
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+ count :
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+ title : Number of molecules to pick
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+ type : integer
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+ minimum : 1
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+ threshold :
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+ title : Similarity threshold
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+ type : number
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+ minimum : 0
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+ maximum : 1
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+
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variable-mapping :
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inputs :
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- name : candidateMolecules
Original file line number Diff line number Diff line change @@ -30,9 +30,9 @@ properties:
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variables :
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# A Job-compliant set of variable declarations for the workflow.
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# This block structure is a reproduction of that used in Job definitions
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- # and, like JObs , has no current schema.
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+ # and, like Jobs , has no current schema so we permit anything here .
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type : object
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- additionalProperties : false
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+ additionalProperties : true
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variable-mapping :
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# Workflow-specific variable declarations,
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# used (at the moment) to map workflow variables to steps.
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