tanimoto_similarities.py: A Python script to calculate Tanimoto similarities of multiple compounds using RDKit.
RDKit is a very nice cheminformatics software. It allows us to perform…
How to generate multiple conformers of a ligand using OpenBabel?
OpenBabel offers several functions including file format conversion, generation of 3D structures…
How to generate topology of small molecules & ligands for MD Simulation?
Generating the topology of small molecules/ligands is an important step in molecular…