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: klog.dinfo.unifi.it (BibTeX)

Versions

  • Biodegradability (by Paolo Frasconi)

Dataset details

Associated task:
Regression
Domain:
Medicine
Data types:
Size:
3 MB
Count of tables:
5
Count of rows:
22,054
Count of columns:
17
Missing values:
No
Compound keys:
No
Loops:
Yes
Type:
Real
Instance count:
328
Target table:
molecule
Target column:
logp
Target ID:
molecule_id
Target timestamp:
?

How to download the dataset

The datasets are publicly available directly from MySQL database.

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