Add 'sagan-mc-spectra-16k' config data files

README.md

@@ -11,7 +11,7 @@ pretty_name: SaganMC
 size_categories:
 - 100K<n<1M
 dataset_info:
-  config_name: sagan-mc-400k
+- config_name: sagan-mc-400k
   features:
   - name: inchi
     dtype: string
@@ -102,6 +102,97 @@ dataset_info:
     num_examples: 40533
   download_size: 121350317
   dataset_size: 327643347
+- config_name: sagan-mc-spectra-16k
+  features:
+  - name: inchi
+    dtype: string
+  - name: inchikey
+    dtype: string
+  - name: selfies
+    dtype: string
+  - name: smiles
+    dtype: string
+  - name: smiles_scaffold
+    dtype: string
+  - name: formula
+    dtype: string
+  - name: fingerprint_morgan
+    dtype: string
+  - name: num_atoms
+    dtype: int32
+  - name: num_atoms_all
+    dtype: int32
+  - name: num_bonds
+    dtype: int32
+  - name: num_bonds_all
+    dtype: int32
+  - name: num_rings
+    dtype: int32
+  - name: num_aromatic_rings
+    dtype: int32
+  - name: physchem_mol_weight
+    dtype: float32
+  - name: physchem_logp
+    dtype: float32
+  - name: physchem_tpsa
+    dtype: float32
+  - name: physchem_qed
+    dtype: float32
+  - name: physchem_h_acceptors
+    dtype: int32
+  - name: physchem_h_donors
+    dtype: int32
+  - name: physchem_rotatable_bonds
+    dtype: int32
+  - name: physchem_fraction_csp3
+    dtype: float32
+  - name: mass_spectrum_nist
+    dtype: string
+  - name: complex_ma_score
+    dtype: int32
+  - name: complex_ma_runtime
+    dtype: float32
+  - name: complex_bertz_score
+    dtype: float32
+  - name: complex_bertz_runtime
+    dtype: float32
+  - name: complex_boettcher_score
+    dtype: float32
+  - name: complex_boettcher_runtime
+    dtype: float32
+  - name: synth_sa_score
+    dtype: float32
+  - name: meta_cas_number
+    dtype: string
+  - name: meta_names
+    dtype: string
+  - name: meta_iupac_name
+    dtype: string
+  - name: meta_comment
+    dtype: string
+  - name: meta_origin
+    dtype: string
+  - name: meta_reference
+    dtype: string
+  - name: split
+    dtype:
+      class_label:
+        names:
+          '0': train
+          '1': val
+          '2': test
+  splits:
+  - name: train
+    num_bytes: 31175057
+    num_examples: 13297
+  - name: validation
+    num_bytes: 3829030
+    num_examples: 1634
+  - name: test
+    num_bytes: 4067843
+    num_examples: 1722
+  download_size: 17763908
+  dataset_size: 39071930
 configs:
 - config_name: sagan-mc-400k
   data_files:
@@ -112,6 +203,14 @@ configs:
   - split: test
     path: sagan-mc-400k/test-*
   default: true
+- config_name: sagan-mc-spectra-16k
+  data_files:
+  - split: train
+    path: sagan-mc-spectra-16k/train-*
+  - split: validation
+    path: sagan-mc-spectra-16k/validation-*
+  - split: test
+    path: sagan-mc-spectra-16k/test-*
 ---
 # SaganMC: A Molecular Complexity Dataset with Mass Spectra
 

sagan-mc-spectra-16k/test-00000-of-00001.parquet

@@ -0,0 +1,3 @@
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+oid sha256:5f37d79d7c857941db7e40cfe17d2a9db65890555f52308281e2be1986443e77
+size 1865086

sagan-mc-spectra-16k/train-00000-of-00001.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4a34bca85f946ba882c9e73eb756bd9c3a36e1fd6294d88f3c023a719ae86dec
+size 14140579

sagan-mc-spectra-16k/validation-00000-of-00001.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3c35234c9839c99a3957030279669f980e9ede34be3be881d570c842be63e43e
+size 1758243