Open tibor-postek-m2ms opened 4 years ago
endpoint: /api/compound-scores/?compound_set=1 only get method enable to filter by compound_set
/api/compound-scores/?compound_set=1
response: { "count": 21, "next": null, "previous": null, "results": [ { "id": 1, "name": "STDEV0", "description": "Std Dev for 0 waters (float)", "compound_set": 1 }, { "id": 2, "name": "DIST < 5", "description": "In the docking pose is the distance of the warhead to the Cys145 thiol less than 5A (boolean)", "compound_set": 1 }, { "id": 3, "name": "submitter_email", "description": "alessandro.contini@unimi.it", "compound_set": 1 }, { "id": 4, "name": "Name", "description": "Moonshot compound ID (text)", "compound_set": 1 }, { "id": 5, "name": "STDEV60", "description": "Std Dev for 60 waters (float)", "compound_set": 1 }, { "id": 6, "name": "submitter_name", "description": "Alessandro Contini", "compound_set": 1 }, { "id": 7, "name": "ref_mols", "description": "reference molecules", "compound_set": 1 }, { "id": 8, "name": "ref_url", "description": "https://discuss.postera.ai/t/results-from-nwat-mmgbsa-workflow-on-covalent-warheads/1225", "compound_set": 1 }, { "id": 9, "name": "ref_pdb", "description": "All ligands were evaluated against Mpro-x0830_0", "compound_set": 1 }, { "id": 10, "name": "MM-GBSA Nwat=60", "description": "Nwat MM-GBSA with 60 waters (float)", "compound_set": 1 }, { "id": 11, "name": "DIST < 3.5", "description": "In the docking pose is the distance of the warhead to the Cys145 thiol less than 3.5A (boolean)", "compound_set": 1 }, { "id": 12, "name": "ST.DEV < 10%", "description": "Is the Std Dev less than 10% for the nwat=30 data (boolean)", "compound_set": 1 }, { "id": 13, "name": "MM-GBSA Nwat=0", "description": "Nwat MM-GBSA with 0 waters (float)", "compound_set": 1 }, { "id": 14, "name": "ChemPlp", "description": "ChemPlp score from PLANTS docking (float)", "compound_set": 1 }, { "id": 15, "name": "submitter_institution", "description": "Universtity of Milan", "compound_set": 1 }, { "id": 16, "name": "STDEV30", "description": "Std Dev for 30 waters (float)", "compound_set": 1 }, { "id": 17, "name": "generation_date", "description": "2020-04-19", "compound_set": 1 }, { "id": 18, "name": "original SMILES", "description": "molecule smiles", "compound_set": 1 }, { "id": 19, "name": "RMSD LIG < 2", "description": "Is the RMSD of the ligand over the MD run less that 2A (boolean)", "compound_set": 1 }, { "id": 20, "name": "method", "description": "Nwat MM-GBSA covalent run 1", "compound_set": 1 }, { "id": 21, "name": "MM-GBSA Nwat=30", "description": "Nwat MM-GBSA with 30 waters (float)", "compound_set": 1 } ] }
{ "count": 21, "next": null, "previous": null, "results": [ { "id": 1, "name": "STDEV0", "description": "Std Dev for 0 waters (float)", "compound_set": 1 }, { "id": 2, "name": "DIST < 5", "description": "In the docking pose is the distance of the warhead to the Cys145 thiol less than 5A (boolean)", "compound_set": 1 }, { "id": 3, "name": "submitter_email", "description": "alessandro.contini@unimi.it", "compound_set": 1 }, { "id": 4, "name": "Name", "description": "Moonshot compound ID (text)", "compound_set": 1 }, { "id": 5, "name": "STDEV60", "description": "Std Dev for 60 waters (float)", "compound_set": 1 }, { "id": 6, "name": "submitter_name", "description": "Alessandro Contini", "compound_set": 1 }, { "id": 7, "name": "ref_mols", "description": "reference molecules", "compound_set": 1 }, { "id": 8, "name": "ref_url", "description": "https://discuss.postera.ai/t/results-from-nwat-mmgbsa-workflow-on-covalent-warheads/1225", "compound_set": 1 }, { "id": 9, "name": "ref_pdb", "description": "All ligands were evaluated against Mpro-x0830_0", "compound_set": 1 }, { "id": 10, "name": "MM-GBSA Nwat=60", "description": "Nwat MM-GBSA with 60 waters (float)", "compound_set": 1 }, { "id": 11, "name": "DIST < 3.5", "description": "In the docking pose is the distance of the warhead to the Cys145 thiol less than 3.5A (boolean)", "compound_set": 1 }, { "id": 12, "name": "ST.DEV < 10%", "description": "Is the Std Dev less than 10% for the nwat=30 data (boolean)", "compound_set": 1 }, { "id": 13, "name": "MM-GBSA Nwat=0", "description": "Nwat MM-GBSA with 0 waters (float)", "compound_set": 1 }, { "id": 14, "name": "ChemPlp", "description": "ChemPlp score from PLANTS docking (float)", "compound_set": 1 }, { "id": 15, "name": "submitter_institution", "description": "Universtity of Milan", "compound_set": 1 }, { "id": 16, "name": "STDEV30", "description": "Std Dev for 30 waters (float)", "compound_set": 1 }, { "id": 17, "name": "generation_date", "description": "2020-04-19", "compound_set": 1 }, { "id": 18, "name": "original SMILES", "description": "molecule smiles", "compound_set": 1 }, { "id": 19, "name": "RMSD LIG < 2", "description": "Is the RMSD of the ligand over the MD run less that 2A (boolean)", "compound_set": 1 }, { "id": 20, "name": "method", "description": "Nwat MM-GBSA covalent run 1", "compound_set": 1 }, { "id": 21, "name": "MM-GBSA Nwat=30", "description": "Nwat MM-GBSA with 30 waters (float)", "compound_set": 1 } ] }
detail /api/compound-scores/1/
/api/compound-scores/1/
https://github.com/xchem/fragalysis-backend/pull/149
tibor-postek-m2ms
commented
4 years ago tibor-postek-m2ms
commented
4 years ago
endpoint:
/api/compound-scores/?compound_set=1only get method enable to filter by compound_setresponse:
{ "count": 21, "next": null, "previous": null, "results": [ { "id": 1, "name": "STDEV0", "description": "Std Dev for 0 waters (float)", "compound_set": 1 }, { "id": 2, "name": "DIST < 5", "description": "In the docking pose is the distance of the warhead to the Cys145 thiol less than 5A (boolean)", "compound_set": 1 }, { "id": 3, "name": "submitter_email", "description": "alessandro.contini@unimi.it", "compound_set": 1 }, { "id": 4, "name": "Name", "description": "Moonshot compound ID (text)", "compound_set": 1 }, { "id": 5, "name": "STDEV60", "description": "Std Dev for 60 waters (float)", "compound_set": 1 }, { "id": 6, "name": "submitter_name", "description": "Alessandro Contini", "compound_set": 1 }, { "id": 7, "name": "ref_mols", "description": "reference molecules", "compound_set": 1 }, { "id": 8, "name": "ref_url", "description": "https://discuss.postera.ai/t/results-from-nwat-mmgbsa-workflow-on-covalent-warheads/1225", "compound_set": 1 }, { "id": 9, "name": "ref_pdb", "description": "All ligands were evaluated against Mpro-x0830_0", "compound_set": 1 }, { "id": 10, "name": "MM-GBSA Nwat=60", "description": "Nwat MM-GBSA with 60 waters (float)", "compound_set": 1 }, { "id": 11, "name": "DIST < 3.5", "description": "In the docking pose is the distance of the warhead to the Cys145 thiol less than 3.5A (boolean)", "compound_set": 1 }, { "id": 12, "name": "ST.DEV < 10%", "description": "Is the Std Dev less than 10% for the nwat=30 data (boolean)", "compound_set": 1 }, { "id": 13, "name": "MM-GBSA Nwat=0", "description": "Nwat MM-GBSA with 0 waters (float)", "compound_set": 1 }, { "id": 14, "name": "ChemPlp", "description": "ChemPlp score from PLANTS docking (float)", "compound_set": 1 }, { "id": 15, "name": "submitter_institution", "description": "Universtity of Milan", "compound_set": 1 }, { "id": 16, "name": "STDEV30", "description": "Std Dev for 30 waters (float)", "compound_set": 1 }, { "id": 17, "name": "generation_date", "description": "2020-04-19", "compound_set": 1 }, { "id": 18, "name": "original SMILES", "description": "molecule smiles", "compound_set": 1 }, { "id": 19, "name": "RMSD LIG < 2", "description": "Is the RMSD of the ligand over the MD run less that 2A (boolean)", "compound_set": 1 }, { "id": 20, "name": "method", "description": "Nwat MM-GBSA covalent run 1", "compound_set": 1 }, { "id": 21, "name": "MM-GBSA Nwat=30", "description": "Nwat MM-GBSA with 30 waters (float)", "compound_set": 1 } ] }detail
/api/compound-scores/1/