Reset repository and upload final project (part 28)

data/datasets/rdock_3PTB_50k_pubchem_local/ligands/obabel_batches/batch_00032/batch_00032.smi

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data/datasets/rdock_3PTB_50k_pubchem_local/ligands/obabel_batches/batch_00033/logs/batch_00033_to_sdf.stderr.log

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+==============================
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+==============================
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data/datasets/rdock_3PTB_50k_pubchem_local/ligands/obabel_batches/batch_00033/logs/commands.log

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data/datasets/rdock_3PTB_50k_pubchem_local/ligands/obabel_batches/batch_00035/logs/batch_00035_to_sdf.stderr.log

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+==============================
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+==============================
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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_00035/logs/commands.log

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+C1=CC=C(C(=C1)C(=N)N)SC2=CC=CC(=C2)F pubchem_cid_80064792
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+CCN=C(C1=C(C=C(C=C1)C)F)NN pubchem_cid_80272581
+CCCN=C(C1=C(C=C(C=C1)C)F)NN pubchem_cid_80272653
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+CC1=C(C=CC(=C1)F)C(=NC2CC2)N pubchem_cid_81277383
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+CC(C)(C)SCC1=CC(=CC(=C1)F)C(=N)N pubchem_cid_81540308
+C1CCCN(CC1)CC2=CC(=CC(=C2)F)C(=N)N pubchem_cid_81540333
+CC(C)(C)CN(C)CC1=CC(=CC(=C1)F)C(=N)N pubchem_cid_81540343
+C1CCN(CC1)CC2=CC(=CC(=C2)F)C(=N)N pubchem_cid_81540404
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data/datasets/rdock_3PTB_50k_pubchem_local/ligands/obabel_batches/batch_00036/logs/batch_00036_to_sdf.stderr.log

@@ -0,0 +1,13 @@
+==============================
+*** 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