Convert dataset to Parquet

Convert dataset to Parquet.

README.md

@@ -10,6 +10,108 @@ tags:
 pretty_name: SaganMC
 size_categories:
 - 100K<n<1M
+dataset_info:
+  config_name: sagan-mc-400k
+  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: 262218794
+    num_examples: 325392
+  - name: validation
+    num_bytes: 32619164
+    num_examples: 40521
+  - name: test
+    num_bytes: 32805389
+    num_examples: 40533
+  download_size: 121350317
+  dataset_size: 327643347
+configs:
+- config_name: sagan-mc-400k
+  data_files:
+  - split: train
+    path: sagan-mc-400k/train-*
+  - split: validation
+    path: sagan-mc-400k/validation-*
+  - split: test
+    path: sagan-mc-400k/test-*
+  default: true
 ---
 # SaganMC: A Molecular Complexity Dataset with Mass Spectra
 

sagan-mc-400k/test-00000-of-00001.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:1dcb5598cdcf1a7628941f36197be5323bf6d559840f7f28f05954a074cb9f8f
+size 12187096

sagan-mc-400k/train-00000-of-00001.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:d915240d6646a5307b81e71c0c9a0beb2a1a18af7979068bd8ff343dc74bd263
+size 97073154

sagan-mc-400k/validation-00000-of-00001.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f2c6c711949e4d7ec8608029c7bcf2ccc1b5f4e7379f92c085d2acfb489b78d9
+size 12090067