cats

Python implementation of the CATS molecular descriptor.

Installation

pip install -r requirements.txt

Usage

You can either import the function cats_descriptor from cats.py or directly call cats.py on a text file containing molecule IDs and SMILES strings. See mols.txtfor an example.

Using cats_descriptor in Python:

from cats import cats_descriptor

d = cats_descriptor(my_molecule_list)

Or directly from the command line:

python cats.py mols.txt

To get descriptions for all possible options, run:

python cats.py --help