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]....
