Add nmrsolver processing artifact

.gitattributes

@@ -58,3 +58,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 # Video files - compressed
 *.mp4 filter=lfs diff=lfs merge=lfs -text
 *.webm filter=lfs diff=lfs merge=lfs -text
+nmrsolver/all_cleaned_mol_properties.csv filter=lfs diff=lfs merge=lfs -text

nmrsolver/all.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:75773d2dfe5a25cb8e6c8c6a348a33069ae86fb13cf23d7c2e1f8a236b72ed6a
+size 17691156509

nmrsolver/all_chemical_metadata_rejections.jsonl

@@ -0,0 +1,63 @@
+{"reason": "models/NMR-Solver/database/metadata/PubChem_merged_id.lmdb key 100967270.smiles produced a canonical SMILES that RDKit could not parse", "record_id": "nmrsolver-simnmr-pubchem:100967270", "source_smiles": "C=CC1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=[Al]C4=CC=CC=C34)O"}
+{"reason": "models/NMR-Solver/database/metadata/PubChem_merged_id.lmdb key 103171350.smiles produced a canonical SMILES that RDKit could not parse", "record_id": "nmrsolver-simnmr-pubchem:103171350", "source_smiles": "C1=C[C-]=[Al]C=C1"}
+{"reason": "models/NMR-Solver/database/metadata/PubChem_merged_id.lmdb key 104637523.smiles produced a canonical SMILES that RDKit could not parse", "record_id": "nmrsolver-simnmr-pubchem:104637523", "source_smiles": "CC(C)(CC(C)(C)C(=O)C(F)(F)F)C1=CC=[Al]C=C1"}
+{"reason": "models/NMR-Solver/database/metadata/PubChem_merged_id.lmdb key 12965228.smiles produced a canonical SMILES that RDKit could not parse", "record_id": "nmrsolver-simnmr-pubchem:12965228", "source_smiles": "CC1=C2C(=CC=C1)[Al]=C(N2)NC3=CC4=CC=CC=C4C=C3C(=O)N[C@@H](CC(=O)N)C(=C)C"}
+{"reason": "models/NMR-Solver/database/metadata/PubChem_merged_id.lmdb key 13280191.smiles produced a canonical SMILES that RDKit could not parse", "record_id": "nmrsolver-simnmr-pubchem:13280191", "source_smiles": "C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=[Al]C6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)C9=CC=CC=C94"}
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+{"reason": "models/NMR-Solver/database/metadata/PubChem_merged_id.lmdb key 1833389.smiles produced a canonical SMILES that RDKit could not parse", "record_id": "nmrsolver-simnmr-pubchem:1833389", "source_smiles": "C1=C[Al]=PC=C1"}
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+{"reason": "models/NMR-Solver/database/metadata/PubChem_merged_id.lmdb key 21908971.smiles produced a canonical SMILES that RDKit could not parse", "record_id": "nmrsolver-simnmr-pubchem:21908971", "source_smiles": "COC1=[Al]C=CC=C1"}
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+{"reason": "models/NMR-Solver/database/metadata/PubChem_merged_id.lmdb key 23648325.smiles produced a canonical SMILES that RDKit could not parse", "record_id": "nmrsolver-simnmr-pubchem:23648325", "source_smiles": "C1=C[Al]=C(N=C1)NN"}
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