nlesc-nano / nano-CAT

A collection of tools for the analysis of nanocrystals.

Nano-CAT

Nano-CAT is a collection of tools for the analysis of nanocrystals, building on the framework of the Compound Attachment Tools package (CAT).

Installation

• 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:
  • Enable: conda activate CAT
  • Disable: conda deactivate

Dependencies installation

Using the conda environment the following packages should be installed:

• rdkit: conda install -y --name CAT --channel conda-forge rdkit

Package installation

Finally, install Nano-CAT using pip:

• Nano-CAT: pip install nano-CAT --upgrade

Now you are ready to use Nano-CAT.