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launch.json
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launch.json
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{
"version": "0.2.0",
"configurations": [
{
"name": "Python :: Run ABAG affinity training, GNN no-embs, test",
"type": "python",
"request": "launch",
"program": "src/abag_affinity/main.py",
"args": [
"--test",
"-t",
"model_train",
"-b",
"1",
"-e",
"1",
"-n",
"residue",
"--target_dataset",
"abag_affinity#L2",
"--relaxed_pdbs",
"False",
"--no-embeddings_path",
"--aggregation_method",
"interface_sum",
],
"cwd": "${workspaceFolder}",
"justMyCode": false
},
{
"name": "Python :: Run ABAG affinity training, GNN no-embs, test, DMS, bucket-train ",
"type": "python",
"request": "launch",
"program": "src/abag_affinity/main.py",
"args": [
"--num_workers",
"0",
"--test",
"-t",
"train_transferlearnings_validate_target",
"--target_dataset",
"DMS-madan21_mutat_hiv#L2-1+relative_L2-2",
"--transfer_learning_dataset",
"DMS-madan21_mutat_hiv#relative_L2-2",
"DMS-phillips21_bindin#relative_L2-2",
"--dms_output_layer_type",
"regression_sigmoid",
"--force_recomputation",
"-b",
"32",
"-e",
"1",
"-n",
"residue",
"--relaxed_pdbs",
"False",
"--no-embeddings_path",
"--aggregation_method",
"interface_sum",
"--dms_output_layer_type",
"regression_sigmoid"
],
"cwd": "${workspaceFolder}",
"justMyCode": false
},
{
"name": "Python :: Run ABAG affinity training",
"type": "python",
"request": "launch",
"program": "src/abag_affinity/main.py",
"args": [
"-t",
"model_train",
"-b",
"1",
"-e",
"1",
"-n",
"residue",
"--target_dataset",
"abag_affinity:absolute",
"--no-relaxed_pdbs",
"--gnn_type",
"identity",
"--num_workers",
"0",
"--pretrained_model",
"IPA",
"--aggregation_method",
"interface_sum",
"--interface_hull_size",
"none"
],
"cwd": "${workspaceFolder}"
},
{
"name": "MedUni n11 attach",
"type": "python",
"request": "attach",
"connect": {
"host": "s0-n01.hpc.meduniwien.ac.at",
"port": 5678
},
"pathMappings": [
{
"localRoot": "/home/moritz/Projects/guided-protein-diffusion/modules/ag_binding_affinity",
"remoteRoot": "/msc/home/mschae83/guided-protein-diffusion/modules/ag_binding_affinity"
}
],
"justMyCode": true
}
]
}