{
"type":"object",
"required":[
"outfile",
"count",
"removeHydrogens"
],
"properties":{
"outfile":{
"title":"Output file name",
"type":"string",
"default":"merged.sdf",
"pattern":"^[A-Za-z0-9_/\\.\\-]+\\.sdf$"
},
"count":{
"title":"Number of molecules to generate",
"type":"integer",
"default":1,
"minimum":1
},
"removeHydrogens":{
"title":"Remove hydrogens from the outputs",
"type":"boolean",
"default":false
}
}
}
In the first step we can try if react-jsonschema-form is applicable also on the first part because the schema looks very similar (does it generate select? can we provide the select with our own data source - list of molecules from RHS, LHS, outputs of jobs)?
The fragalysis-jobs.inputs section provides information from where we should populate inputs (LHS, RHS, other sources?) and fragalysis-jobs.options section contains default values for options. Currently it seems that default values in fragalysis-jobs.options are hard coded and it's needed to apply them dynamically to components defined in the variables.options part.
@tdudgeon are there any other inputs we need to consider? If so can you provide as with examples so we can implement them.
From the currently provided fragalysis-jobs section, everything is done but the outfile from options. There were smaller changes to the fields as well.
The job dialog consists from two parts.
We need to generate also the first part.
Job specification json is bellow.
Unescaped and formatted inputs part:
Unescaped and formatted options part:
In the first step we can try if react-jsonschema-form is applicable also on the first part because the schema looks very similar (does it generate select? can we provide the select with our own data source - list of molecules from RHS, LHS, outputs of jobs)?
The fragalysis-jobs.inputs section provides information from where we should populate inputs (LHS, RHS, other sources?) and fragalysis-jobs.options section contains default values for options. Currently it seems that default values in fragalysis-jobs.options are hard coded and it's needed to apply them dynamically to components defined in the variables.options part.
@tdudgeon are there any other inputs we need to consider? If so can you provide as with examples so we can implement them.