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README.md

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+---
+dataset_info:
+  config_name: spectral-data-790k
+  features:
+  - name: msms_positive_10ev
+    sequence:
+      sequence: float64
+  - name: msms_positive_20ev
+    sequence:
+      sequence: float64
+  - name: msms_positive_40ev
+    sequence:
+      sequence: float64
+  - name: msms_negative_10ev
+    sequence:
+      sequence: float64
+  - name: msms_negative_20ev
+    sequence:
+      sequence: float64
+  - name: msms_negative_40ev
+    sequence:
+      sequence: float64
+  - name: smiles
+    dtype: string
+  - name: hsqc_nmr_peaks
+    list:
+    - name: 13C_centroid
+      dtype: float64
+    - name: 13C_max
+      dtype: float64
+    - name: 13C_min
+      dtype: float64
+    - name: 1H_centroid
+      dtype: float64
+    - name: 1H_max
+      dtype: float64
+    - name: 1H_min
+      dtype: float64
+    - name: nH
+      dtype: float64
+  - name: h_nmr_peaks
+    list:
+    - name: category
+      dtype: string
+    - name: centroid
+      dtype: float64
+    - name: delta
+      dtype: float64
+    - name: j_values
+      dtype: string
+    - name: nH
+      dtype: int64
+    - name: rangeMax
+      dtype: float64
+    - name: rangeMin
+      dtype: float64
+  - name: c_nmr_peaks
+    list:
+    - name: delta (ppm)
+      dtype: float64
+    - name: integral
+      dtype: float64
+    - name: intensity
+      dtype: float64
+    - name: width (ppm)
+      dtype: float64
+  - name: ir_spectra
+    sequence: float32
+  - name: msms_fragments_negative
+    sequence:
+      sequence: string
+  - name: molecular_formula
+    dtype: string
+  - name: __index_level_0__
+    dtype: int64
+  splits:
+  - name: train
+    num_bytes: 9223858868
+    num_examples: 794403
+  download_size: 5882809374
+  dataset_size: 9223858868
+configs:
+- config_name: spectral-data-790k
+  data_files:
+  - split: train
+    path: spectral-data-790k/train-*
+---

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