Reset repository and upload final project (part 29)

.gitattributes

@@ -206,3 +206,5 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 .venv_haddock/lib/python3.12/site-packages/yaml/_yaml.cpython-312-darwin.so filter=lfs diff=lfs merge=lfs -text
 data/datasets/rdock_3PTB_50k_pubchem_local/ligands/all_ligands.sdf filter=lfs diff=lfs merge=lfs -text
 data/datasets/rdock_3PTB_50k_pubchem_local/ligands/ligand_metadata.csv filter=lfs diff=lfs merge=lfs -text
+data/datasets/rdock_3PTB_50k_pubchem_local/target/rdock_prm/receptor.as filter=lfs diff=lfs merge=lfs -text
+dist/portable_rdock_pipeline-0.1.0-py3-none-any.whl filter=lfs diff=lfs merge=lfs -text

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data/datasets/rdock_3PTB_50k_pubchem_local/ligands/obabel_batches/batch_00123/logs/batch_00123_to_sdf.stderr.log

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+==============================
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+  3D coordinate generation failed
+==============================
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+  No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D.
+250 molecules converted

data/datasets/rdock_3PTB_50k_pubchem_local/ligands/obabel_batches/batch_00123/logs/commands.log

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data/datasets/rdock_3PTB_50k_pubchem_local/ligands/obabel_batches/batch_00125/logs/batch_00125_to_sdf.stderr.log

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+==============================
+*** Open Babel Error  in Do
+  3D coordinate generation failed
+==============================
+*** Open Babel Warning  in WriteMolecule
+  No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D.
+==============================
+*** Open Babel Error  in Do
+  3D coordinate generation failed
+==============================
+*** Open Babel Warning  in WriteMolecule
+  No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D.
+250 molecules converted

data/datasets/rdock_3PTB_50k_pubchem_local/ligands/obabel_batches/batch_00125/logs/commands.log

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data/datasets/rdock_3PTB_50k_pubchem_local/ligands/obabel_batches/batch_00126/batch_00126.smi

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data/datasets/rdock_3PTB_50k_pubchem_local/ligands/obabel_batches/batch_00126/logs/batch_00126_to_sdf.stderr.log

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data/datasets/rdock_3PTB_50k_pubchem_local/ligands/obabel_batches/batch_00126/logs/commands.log

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