Biodegradability

Biodegradability

This is an older data set of chemical structures containing 328 compounds labeled by their half-life for aerobic aqueous biodegradation (a regression task).

Original source: web.archive.org

Versions

  • Biodegradability (by Paolo Frasconi)

Dataset details

Associated task:
Regression
Domain:
Medicine
Data types:
Size:
3.3 MB
Count of tables:
5
Count of rows:
21,875
Count of columns:
14
Missing values:
No
Compound keys:
No
Loops:
Yes
Type:
Real
Instance count:
328
Target table:
molecule
Target column:
activity
Target ID:
molecule_id
Target timestamp:
?

How to download the dataset

The datasets are publicly available directly from MariaDB database.

  1. Open your favourite MariaDB client (MySQL Workbench works, but see FAQ)
  2. Use following credentials:
    • hostname: relational.fel.cvut.cz
    • port: 3306
    • username: guest
    • password: ctu-relational
  3. Export "Biodegradability" database (or other version of the dataset, if available) in your favourite format (e.g. CSV or SQL dump).