Datasets:
Adds PM7 dataset
Browse files- README.md +87 -0
- data/train-00000-of-00001.parquet +3 -0
README.md
ADDED
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@@ -0,0 +1,87 @@
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| 1 |
+
---
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| 2 |
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dataset_info:
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| 3 |
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config_name: pm7
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| 4 |
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features:
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| 5 |
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- name: title
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| 6 |
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dtype: string
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| 7 |
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- name: name
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dtype: string
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| 9 |
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- name: mopac-id
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| 10 |
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dtype: int64
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| 11 |
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- name: net-charge
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dtype: int64
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| 13 |
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- name: spin-multiplicity
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dtype: int64
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- name: openbabel-canonical-smiles
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dtype: string
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- name: openbabel-version
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dtype: string
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- name: rdkit-canonical-smiles
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dtype: string
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- name: rdkit-version
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dtype: string
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| 23 |
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- name: oechem-canonical-smiles
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dtype: string
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| 25 |
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- name: oechem-version
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dtype: string
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| 27 |
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- name: mopac-keywords
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sequence: string
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| 29 |
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- name: description
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dtype: string
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| 31 |
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- name: atomic-indices
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sequence: int64
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| 33 |
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- name: atomic-numbers
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sequence: int64
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| 35 |
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- name: atomic-symbols
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sequence: string
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| 37 |
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- name: coordinates
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| 38 |
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sequence: float64
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| 39 |
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- name: bonds
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| 40 |
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sequence: int64
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| 41 |
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- name: enthalpy-of-formation
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| 42 |
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dtype: float64
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| 43 |
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- name: enthalpy-of-formation-error
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| 44 |
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dtype: string
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| 45 |
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- name: enthalpy-of-formation-reference
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| 46 |
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dtype: 'null'
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| 47 |
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- name: enthalpy-of-formation-units
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| 48 |
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dtype: string
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| 49 |
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- name: ionization-energy
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| 50 |
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dtype: float64
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| 51 |
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- name: ionization-energy-error
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| 52 |
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dtype: string
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| 53 |
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- name: ionization-energy-reference
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| 54 |
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dtype: 'null'
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| 55 |
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- name: ionization-energy-units
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| 56 |
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dtype: string
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| 57 |
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- name: entropy
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| 58 |
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dtype: float64
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| 59 |
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- name: entropy-units
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| 60 |
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dtype: string
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| 61 |
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- name: constant-pressure-heat-capacity
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| 62 |
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dtype: float64
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| 63 |
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- name: constant-pressure-heat-capacity-units
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| 64 |
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dtype: string
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| 65 |
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- name: diople-moment
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| 66 |
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dtype: float64
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| 67 |
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- name: dipole-moment-reference
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| 68 |
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dtype: string
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| 69 |
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- name: dipole-moment-units
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| 70 |
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dtype: string
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| 71 |
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- name: mopac-reference-energy
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| 72 |
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dtype: float64
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| 73 |
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- name: mopac-reference-energy-units
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| 74 |
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dtype: string
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| 75 |
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splits:
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| 76 |
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- name: train
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| 77 |
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num_bytes: 6783360
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| 78 |
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num_examples: 4617
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| 79 |
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download_size: 2172928
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| 80 |
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dataset_size: 6783360
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| 81 |
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configs:
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| 82 |
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- config_name: pm7
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| 83 |
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data_files:
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| 84 |
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- split: train
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| 85 |
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path: data/train-*
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| 86 |
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default: true
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| 87 |
+
---
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data/train-00000-of-00001.parquet
ADDED
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@@ -0,0 +1,3 @@
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|
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|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:b779e0d1ae51d54cb2d37e0eb8e0f24f7959503e9e894637976408b8424c623d
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| 3 |
+
size 2172928
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