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[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](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.
Citation
Terlouw, Barbara R., Sophie PJM Vromans, and Marnix H. Medema. "PIKAChU: a Python-based informatics kit for analysing chemical units." Journal of Cheminformatics 14.1 (2022): 34.
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