Bioinformatics Programming
smitostr.py: Python script to convert SMILES to structures.
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.
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 ‘tanimoto_similarities‘.
Usage
Run the script as shown below:
$ python3 smitostr.py
References
- RDKit: Open-source cheminformatics; http://www.rdkit.org
Bioinformatics Programming
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VMD allows converting PDB to PSF format but sometimes it gives multiple errors. Therefore, in this article, we are going to convert PDB into PSF format using a different method. (more…)
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