Compound Attachment Tool 0.9.11¶
CAT is a collection of tools designed for the construction of various chemical compounds. Further information is provided in the documentation.
- Download miniconda for python3: miniconda (also you can install the complete anaconda version).
- Install according to: installConda.
- Create a new virtual environment, for python 3.7, using the following commands:
conda create --name CAT python
- The virtual environment can be enabled and disabled by, respectively, typing:
conda activate CAT
Using the conda environment the following packages should be installed:
- rdkit :
conda install -y --name CAT --channel conda-forge rdkit
Finally, install CAT using pip:
pip install git+https://github.com/nlesc-nano/CAT@master --upgrade
Now you are ready to use CAT.
Running CAT and can be done with the following command:
init_cat my_settings.yaml. The user merely has to provide a yaml file
with the job settings, settings which can be tweaked and altered to suit ones
purposes (see example1). Alternatively, CAT can be run like a regular
python script, bypassing the command-line interface
python input.py, see example2).
An extensive description of the various available settings is available in the documentation.