Bioinformatics Programming Cheminformatics Python

smitostr.py: Python script to convert SMILES to structures.

Last updated: November 19, 2022 11:58 pm

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As mentioned in some of our previous articles, RDKit provides a wide range of functions. In this article, we are using RDKit [1] to draw a molecular structure using SMILES.

Contents

Availability Usage References

Here, we provide a simple Python script for that. Write your SMILE string in front of the smi variable and save the file.

Availability

The script is available on GitHub under the package ‘cheminformatics‘.

Usage

Run the script as shown below:

$ python3 smitostr.py

References

RDKit: Open-source cheminformatics; http://www.rdkit.org

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ByDr. Muniba Faiza

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Dr. Muniba is a Bioinformatician based in New Delhi, India. She has completed her PhD in Bioinformatics from South China University of Technology, Guangzhou, China. She has cutting edge knowledge of bioinformatics tools, algorithms, and drug designing. When she is not reading she is found enjoying with the family. Know more about Muniba