
# 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.

license:apache-2.0 region:us
{"license": "apache-2.0"}
TAGS
#license-apache-2.0 #region-us 

Datasets for VF prediction
==========================


File Description
----------------


* URL: Table S4 from Li et al. (2018)
* 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.



DIY
---


Run 'python URL' to reproduce these datasets.



TAGS
#license-apache-2.0 #region-us 

passage: TAGS
#license-apache-2.0 #region-us 
