diff --git a/src/drug_discovery/utils.py b/src/drug_discovery/utils.py index 171ed16d..15d66d5f 100644 --- a/src/drug_discovery/utils.py +++ b/src/drug_discovery/utils.py @@ -84,7 +84,7 @@ def _start_tool_run( # tool key mapper tool_key_mapper = dict( ABFE="deeporigin.abfe-end-to-end/0.2.5", - RBFE="deeporigin.rbfe-end-to-end", + RBFE="deeporigin.rbfe-end-to-end/0.2.5", Docking="deeporigin.bulk-docking/0.3.0", ) diff --git a/src/json/rbfe_end_to_end.json b/src/json/rbfe_end_to_end.json index 257fc7cf..adebb671 100644 --- a/src/json/rbfe_end_to_end.json +++ b/src/json/rbfe_end_to_end.json @@ -1,17 +1,17 @@ { "binding": { "add_fep_repeats": 0, - "amend": "__NO_AMEND", "annihilate": true, + "atom_mapping_paths": null, "atom_mapping_threshold": 0.01, "em_all": true, "em_solvent": true, "emeq_md_options": { "T": 298.15, "cutoff": 0.9, + "dt": 0.004, "fourier_spacing": 0.12, - "hydrogen_mass": 2.0, - "Δt": 0.004 + "hydrogen_mass": 2.0 }, "fep_windows": [ { @@ -93,24 +93,19 @@ "barostat": "MonteCarloBarostat", "barostat_exchange_interval": 500, "cutoff": 0.9, + "dt": 0.004, "fourier_spacing": 0.12, "hydrogen_mass": 2.0, - "integrator": "BAOABIntegrator", - "Δt": 0.004 + "integrator": "BAOABIntegrator" }, "repeats": 1, "skip_emeq": "__NO", "softcore_alpha": 0.5, "steps": 1250000, "test_run": 0, - "thread_pinning": 0, - "thread_pinning_offset": 0, - "threads": 0, - "workers": 0 + "thread_pinning": 0 }, "complex_prep": { - "include_ligands": 1, - "include_protein": 1, "sysprep_params": { "charge_method": "bcc", "do_loop_modelling": false, @@ -120,12 +115,11 @@ "keep_waters": true, "lig_force_field": "gaff2", "padding": 1.0, + "pdb_id": null, "save_gmx_files": false } }, "ligand1_prep": { - "include_ligands": 1, - "include_protein": 0, "sysprep_params": { "charge_method": "bcc", "do_loop_modelling": false, @@ -135,12 +129,11 @@ "keep_waters": true, "lig_force_field": "gaff2", "padding": 1.0, + "pdb_id": null, "save_gmx_files": false } }, "ligand2_prep": { - "include_ligands": 1, - "include_protein": 0, "sysprep_params": { "charge_method": "bcc", "do_loop_modelling": false, @@ -150,46 +143,55 @@ "keep_waters": true, "lig_force_field": "gaff2", "padding": 1.0, + "pdb_id": null, "save_gmx_files": false } }, "solvation1": { "add_fep_repeats": 0, - "amend": "__NO_AMEND", "annihilate": true, + "atom_mapping_paths": null, "atom_mapping_threshold": 0.01, "em_all": true, "em_solvent": true, "emeq_md_options": { "T": 298.15, "cutoff": 0.9, + "dt": 0.004, "fourier_spacing": 0.12, - "hydrogen_mass": 2.0, - "Δt": 0.004 + "hydrogen_mass": 2.0 }, "fep_windows": [ { "coul_A": [ 1.0, + 0.9, 0.8, + 0.7, 0.6, + 0.5, 0.4, + 0.3, 0.2, + 0.1, 0.0 ] }, { "vdw_A": [ 1.0, - 0.9, - 0.8, - 0.7, - 0.6, - 0.5, - 0.4, - 0.3, - 0.2, - 0.1, + 0.923, + 0.846, + 0.769, + 0.692, + 0.615, + 0.538, + 0.462, + 0.385, + 0.308, + 0.231, + 0.154, + 0.077, 0.0 ] } @@ -202,58 +204,63 @@ "barostat": "MonteCarloBarostat", "barostat_exchange_interval": 500, "cutoff": 0.9, + "dt": 0.004, "fourier_spacing": 0.12, "hydrogen_mass": 2.0, - "integrator": "BAOABIntegrator", - "Δt": 0.004 + "integrator": "BAOABIntegrator" }, "repeats": 1, "skip_emeq": "__NO", "softcore_alpha": 0.5, - "steps": 300000, + "steps": 500000, "test_run": 0, - "thread_pinning": 0, - "thread_pinning_offset": 0, - "threads": 0, - "workers": 0 + "thread_pinning": 0 }, "solvation2": { "add_fep_repeats": 0, - "amend": "__NO_AMEND", "annihilate": true, + "atom_mapping_paths": null, "atom_mapping_threshold": 0.01, "em_all": true, "em_solvent": true, "emeq_md_options": { "T": 298.15, "cutoff": 0.9, + "dt": 0.004, "fourier_spacing": 0.12, - "hydrogen_mass": 2.0, - "Δt": 0.004 + "hydrogen_mass": 2.0 }, "fep_windows": [ { "coul_A": [ 1.0, + 0.9, 0.8, + 0.7, 0.6, + 0.5, 0.4, + 0.3, 0.2, + 0.1, 0.0 ] }, { "vdw_A": [ 1.0, - 0.9, - 0.8, - 0.7, - 0.6, - 0.5, - 0.4, - 0.3, - 0.2, - 0.1, + 0.923, + 0.846, + 0.769, + 0.692, + 0.615, + 0.538, + 0.462, + 0.385, + 0.308, + 0.231, + 0.154, + 0.077, 0.0 ] } @@ -266,19 +273,16 @@ "barostat": "MonteCarloBarostat", "barostat_exchange_interval": 500, "cutoff": 0.9, + "dt": 0.004, "fourier_spacing": 0.12, "hydrogen_mass": 2.0, - "integrator": "BAOABIntegrator", - "Δt": 0.004 + "integrator": "BAOABIntegrator" }, "repeats": 1, "skip_emeq": "__NO", "softcore_alpha": 0.5, - "steps": 300000, + "steps": 500000, "test_run": 0, - "thread_pinning": 0, - "thread_pinning_offset": 0, - "threads": 0, - "workers": 0 + "thread_pinning": 0 } } \ No newline at end of file diff --git a/src/tools/run.py b/src/tools/run.py index f8117e49..fa0a40b4 100644 --- a/src/tools/run.py +++ b/src/tools/run.py @@ -317,6 +317,10 @@ def _process_job( metadata=metadata, ) + import json + + print(json.dumps(payload, indent=2)) + response = run_tool( data=payload, tool_key=tool_key,