license:apache-2.0 region:us
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license: apache-2.0
---

# Datasets for VF prediction

## File Description

- toxvf.xlsx: Table S4 from [Li et al. (2018)](https://doi.org/10.1016/j.scitotenv.2017.10.308)
- data_train.csv: Training set
- data_test.csv: Tesing set
- df_train.csv: Molecule information for training set
- df_test.csv: Molecule information for testing set

## Column Description

Table below describes the columns in data_train.csv and data_test.csv.

| Column Range | Description |
| --- | --- |
| 1 - 208  | RDKit descriptors |
| 209 - 1821 | Mordred descriptors |
| 1822 - 1988  | MACCSKeys fingerprint |
| 1989 - 4036 | Circular fingerprint |
| 4037 - 4917 | PubChem fingerprint | 
| 4918 - 6965 | RDKit fingerprints |
| 6966 | Toxicity |

## DIY

Run `python featurize.py` to reproduce these datasets.
