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Browse files- README.md +38 -0
- metadata/train-00000-of-00015.parquet +3 -0
- metadata/train-00001-of-00015.parquet +3 -0
- metadata/train-00002-of-00015.parquet +3 -0
- metadata/train-00003-of-00015.parquet +3 -0
- metadata/train-00004-of-00015.parquet +3 -0
- metadata/train-00005-of-00015.parquet +3 -0
- metadata/train-00006-of-00015.parquet +3 -0
- metadata/train-00007-of-00015.parquet +3 -0
- metadata/train-00008-of-00015.parquet +3 -0
- metadata/train-00009-of-00015.parquet +3 -0
- metadata/train-00010-of-00015.parquet +3 -0
- metadata/train-00011-of-00015.parquet +3 -0
- metadata/train-00012-of-00015.parquet +3 -0
- metadata/train-00013-of-00015.parquet +3 -0
- metadata/train-00014-of-00015.parquet +3 -0
README.md
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@@ -12,6 +12,44 @@ tags:
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- vdw
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- valence
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- chemistry
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---
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- vdw
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- valence
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- chemistry
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dataset_info:
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config_name: metadata
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features:
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- name: OMol25_data_id
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dtype: string
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- name: OMol25_id
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dtype: int64
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- name: OMol25_split
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dtype: string
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- name: OpenFF_id
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dtype: int64
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- name: formula
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dtype: string
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- name: charge
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dtype: int64
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- name: OpenFF_Elements
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dtype: bool
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- name: OpenFF_abs(q)<=1
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dtype: bool
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- name: OpenFF_spin=1
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dtype: bool
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- name: smiles
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dtype: string
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- name: source
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dtype: string
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- name: lowdin_charges
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list: float64
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splits:
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- name: train
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num_bytes: 7385492795
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num_examples: 8327720
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download_size: 4483720007
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dataset_size: 7385492795
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configs:
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- config_name: metadata
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data_files:
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- split: train
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path: metadata/train-*
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---
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metadata/train-00000-of-00015.parquet
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version https://git-lfs.github.com/spec/v1
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metadata/train-00001-of-00015.parquet
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metadata/train-00002-of-00015.parquet
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metadata/train-00003-of-00015.parquet
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metadata/train-00004-of-00015.parquet
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metadata/train-00005-of-00015.parquet
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version https://git-lfs.github.com/spec/v1
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metadata/train-00006-of-00015.parquet
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metadata/train-00007-of-00015.parquet
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metadata/train-00008-of-00015.parquet
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metadata/train-00009-of-00015.parquet
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metadata/train-00010-of-00015.parquet
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metadata/train-00011-of-00015.parquet
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metadata/train-00012-of-00015.parquet
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metadata/train-00013-of-00015.parquet
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version https://git-lfs.github.com/spec/v1
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metadata/train-00014-of-00015.parquet
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version https://git-lfs.github.com/spec/v1
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