Datasets:
haneulpark
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Update README.md
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README.md
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size_categories:
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- 10K<n<100K
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dataset_summary: >-
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Advisor dataset contains 12645 compounds from 20 different sources.
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citation: >-
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@article{Irwin2015, title = {An Aggregation Advisor for Ligand Discovery},
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volume = {58}, ISSN = {1520-4804}, url =
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path: AggregatorAdvisor/test.csv
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- split: train
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path: AggregatorAdvisor/train.csv
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---
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size_categories:
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- 10K<n<100K
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dataset_summary: >-
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AggregatorAdvisor identifies molecules that are known to aggregate or may aggregate in biochemical assays.
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The approach is based on the chemical similarity to known aggregators, and physical properties.
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The AggregatorAdvisor dataset contains 12645 compounds from 20 different sources.
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citation: >-
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@article{Irwin2015, title = {An Aggregation Advisor for Ligand Discovery},
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volume = {58}, ISSN = {1520-4804}, url =
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path: AggregatorAdvisor/test.csv
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- split: train
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path: AggregatorAdvisor/train.csv
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dataset_info:
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- config_name: AggregatorAdvisor
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features:
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- name: "new SMILES"
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dtype: string
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- name: "substance_id"
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dtype: string
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- name: "aggref_index"
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dtype: int64
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- name: "logP"
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dtype: float64
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- name: "reference"
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dtype: string
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splits:
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- name: train
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num_bytes: 404768
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num_examples: 10116
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- name: test
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num_bytes: 101288
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num_examples: 2529
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---
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