INSTALLATION

Python-based Informatics Kit for the Analysis of Chemical Units

Step 1: Make a conda environment:

conda create -n pikachu python=3.9
conda activate pikachu

Step 2: install pip:

conda install pip

Step 3: Install PIKAChU:

pip install pikachu-chem

GETTING STARTED

Step 1: Open python or initiate an empty .py file.

Step 2: Import required modules to visualise your first structure:

from pikachu.general import draw_smiles

Step 3: Load your SMILES string of interest and draw it!

smiles = draw_smiles("CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[[email protected]]3[[email protected]](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[[email protected]](NC(=O)CNC(=O)[C@@H](NC(=O)[[email protected]](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[[email protected]](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C")

Step 4: Play around with the other functions in pikachu.general. For guidance, refer to documentation in the wiki and function descriptors.