Mercurial > repos > marcel > caddsuite_workflows
view Docking-preparation.ga @ 1:e047a2629ecf
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author | marcel |
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date | Thu, 19 Jan 2012 11:33:05 -0500 |
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{ "a_galaxy_workflow": "true", "annotation": "Water finding, contraints generation, pocket detection and grid building", "format-version": "0.1", "name": "Docking-preparation: constraints, water, pocket-detection", "steps": { "0": { "annotation": "", "id": 0, "input_connections": {}, "inputs": [ { "description": "", "name": "Receptor" } ], "name": "Input dataset", "outputs": [], "position": { "left": 200, "top": 251.5 }, "tool_errors": null, "tool_id": null, "tool_state": "{\"name\": \"Receptor\"}", "tool_version": null, "type": "data_input", "user_outputs": [] }, "1": { "annotation": "", "id": 1, "input_connections": {}, "inputs": [ { "description": "", "name": "pdb-file w/ water molecules" } ], "name": "Input dataset", "outputs": [], "position": { "left": 198, "top": 325 }, "tool_errors": null, "tool_id": null, "tool_state": "{\"name\": \"pdb-file w/ water molecules\"}", "tool_version": null, "type": "data_input", "user_outputs": [] }, "2": { "annotation": "", "id": 2, "input_connections": {}, "inputs": [ { "description": "", "name": "Reference ligand" } ], "name": "Input dataset", "outputs": [], "position": { "left": 254.5, "top": 491 }, "tool_errors": null, "tool_id": null, "tool_state": "{\"name\": \"Reference ligand\"}", "tool_version": null, "type": "data_input", "user_outputs": [] }, "3": { "annotation": "", "id": 3, "input_connections": { "i": { "id": 0, "output_name": "output" } }, "inputs": [], "name": "ProteinProtonator", "outputs": [ { "name": "o", "type": "pdb" } ], "position": { "left": 388.5, "top": 255 }, "tool_errors": null, "tool_id": "proteinprotonator", "tool_state": "{\"i\": \"null\", \"input\": \"null\", \"ph\": \"\\\"7.0\\\"\", \"__page__\": 0}", "tool_version": "1.0", "type": "tool", "user_outputs": [] }, "4": { "annotation": "", "id": 4, "input_connections": { "rec": { "id": 3, "output_name": "o" }, "rl": { "id": 2, "output_name": "output" }, "wat": { "id": 1, "output_name": "output" } }, "inputs": [], "name": "WaterFinder", "outputs": [ { "name": "o", "type": "pdb" } ], "position": { "left": 600, "top": 212 }, "tool_errors": null, "tool_id": "waterfinder", "tool_state": "{\"input2\": \"null\", \"__page__\": 0, \"input1\": \"null\", \"ai\": \"\\\"False\\\"\", \"ini\": \"null\", \"water_pdb\": \"null\", \"rl\": \"null\", \"rec\": \"null\", \"wat\": \"null\"}", "tool_version": "1.0", "type": "tool", "user_outputs": [] }, "5": { "annotation": "", "id": 5, "input_connections": { "rec": { "id": 4, "output_name": "o" }, "rl": { "id": 2, "output_name": "output" } }, "inputs": [], "name": "ConstraintsFinder", "outputs": [ { "name": "o", "type": "ini" } ], "position": { "left": 544.5, "top": 425 }, "tool_errors": null, "tool_id": "constraintsfinder", "tool_state": "{\"input2\": \"null\", \"__page__\": 0, \"input1\": \"null\", \"ini\": \"null\", \"rec\": \"null\", \"rl\": \"null\", \"configfile_input\": \"null\"}", "tool_version": "1.0", "type": "tool", "user_outputs": [] }, "6": { "annotation": "", "id": 6, "input_connections": { "i": { "id": 4, "output_name": "o" } }, "inputs": [], "name": "ProteinCheck", "outputs": [ { "name": "o", "type": "pdf" } ], "position": { "left": 912.5, "top": 244 }, "tool_errors": null, "tool_id": "proteincheck", "tool_state": "{\"i\": \"null\", \"ignorebrokenchains\": \"\\\"False\\\"\", \"__page__\": 0, \"input\": \"null\", \"bc\": \"\\\"False\\\"\"}", "tool_version": "1.0", "type": "tool", "user_outputs": [] }, "7": { "annotation": "", "id": 7, "input_connections": { "ini": { "id": 5, "output_name": "o" }, "rec": { "id": 4, "output_name": "o" }, "rl": { "id": 2, "output_name": "output" } }, "inputs": [], "name": "PocketDetector", "outputs": [ { "name": "o", "type": "ini" } ], "position": { "left": 773, "top": 420 }, "tool_errors": null, "tool_id": "pocketdetector", "tool_state": "{\"input2\": \"null\", \"__page__\": 0, \"input1\": \"null\", \"ini\": \"null\", \"rec\": \"null\", \"rl\": \"null\", \"configfile_input\": \"null\"}", "tool_version": "1.0", "type": "tool", "user_outputs": [] }, "8": { "annotation": "", "id": 8, "input_connections": { "ini": { "id": 7, "output_name": "o" }, "rec": { "id": 4, "output_name": "o" }, "rl": { "id": 2, "output_name": "output" } }, "inputs": [], "name": "GridBuilder", "outputs": [ { "name": "grd", "type": "grd.gz" } ], "position": { "left": 982.5, "top": 425 }, "tool_errors": null, "tool_id": "gridbuilder", "tool_state": "{\"input2\": \"null\", \"__page__\": 0, \"input1\": \"null\", \"configfile\": \"null\", \"ini\": \"null\", \"rl\": \"null\", \"rec\": \"null\"}", "tool_version": "1.0", "type": "tool", "user_outputs": [] } } }