Datasets:
metadata
dataset_info:
features:
- name: smiles
dtype: string
- name: logS
dtype: float64
- name: molecule_chembl_id
dtype: string
- name: assay_description
dtype: string
- name: MW
dtype: float64
- name: LogP
dtype: float64
- name: TPSA
dtype: float64
- name: Complexity
dtype: float64
splits:
- name: train
num_bytes: 2499984.4224180733
num_examples: 12889
- name: test
num_bytes: 625141.5775819265
num_examples: 3223
download_size: 1449047
dataset_size: 3125126
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
- split: test
path: data/test-*
tags:
- chemistry
size_categories:
- 10K<n<100K
task_categories:
- tabular-regression
license: cc-by-sa-3.0
ChEMBL Aqueous Solubility Dataset
The data was extracted from ChEMBL's Activity Database. It has been:
- Filtered to remove non Aqueous Solubility Entries
- Standardized various Aqueous Solubility Units (e.g., nM, μg/mL, μg·mL−¹) to LogS.
- Refined using established datasets from previous research.
| Column Name | Description |
|---|---|
| smiles | Simplified Molecular Input Line Entry System (SMILES) representation of chemical compounds. |
| logS | Logarithm of the solubility of a compound in water. |
| chembl_id | Unique identifier for the compound in the ChEMBL database. |
| MW | Molecular weight of the compound, representing the sum of atomic masses in Daltons (g/mol). |
| LogP | Partition coefficient (LogP) of the compound, indicating its lipophilicity or hydrophobicity. |
| TPSA | Topological polar surface area of the compound, reflecting the molecule's polarity and transportability. |
| Complexity | Molecular complexity, measured as the fraction of sp³ hybridized carbons in the molecule (0–1 range). |