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Merge pull request #720 from xchem/boriskovar-m2ms-patch-2
Update day-1-job-override.json
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viewer/squonk/day-1-job-override.json

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@@ -203,58 +203,6 @@
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"outputs": { "type": "string" }
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},
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"results": ["Merged molecules"]
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},
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{
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"job_collection": "fragment-network",
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"job_name": "fragment-network-merge-swills23",
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"job_version": "1.0.0",
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"inputs": {
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"fragments": {
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"type": "array",
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"uniqueItems": true,
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"format": "chemical/x-mdl-molfile",
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"items": {
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"from": "lhs",
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"enum": "{inputs_dir}/{target}-{item}.mol,{inputs_dir}/{target}-{item}_apo-desolv.pdb",
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"enumNames": "{item}"
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}
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},
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"proteins": {
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"ignore": "true"
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}
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},
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"options": {
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"outfile": {
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"default": "{job_dir}/merged.sdf",
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"ui:widget": "hidden"
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},
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"fragIdField": {
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"type": "string",
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"default": "_Name",
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"ui:widget": "hidden"
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},
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"smilesFieldName": {
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"type": "string",
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"default": "original SMILES",
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"ui:widget": "hidden"
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},
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"proteinFieldName": {
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"type": "string",
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"default": "ref_pdb",
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"ui:widget": "hidden"
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},
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"proteinFieldValue": {
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"type": "string",
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"value": "{protein_id}",
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"ui:widget": "hidden"
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}
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},
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"outputs": {
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"outputs": { "type": "string" }
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},
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"results": ["Merged molecules"]
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}
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]
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}

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