Fetching SMILE strings for a given number of SDF files of chemical compounds is not such a trivial task. We can quickly obtain them using RDKit...
Previously, we have provided the vs_analysis.py script to analyze virtual screening (VS) results obtained from Autodock Vina. In this article, we have provided another script to...
The x, y, and z coordinates of atoms are provided in the PDB file. One way to extract them is by using the Biopython package [1]....
In one of our previous posts, we provided a Python script for the virtual screening analysis of Autodock Vina. This script analyzes all log files obtained...
Pycharm [1] is an integrated development environment (IDE) for developers. It combines Python developer tools and provides an easy graphical user interface. In this article, we...
In this article, a simple python script is provided that can be used to search for a specific character in a file.
Docking software such as Autodock4 [1] and Autodock Vina [2] require input receptor and ligand files in a specific format called pdbqt. Sometimes, preparing files using Autodock...