How to obtain SMILES of ligands using PDB ligand IDs?
Fetching SMILE strings for a given number of SDF files of chemical…
smitostr.py: Python script to convert SMILES to structures.
As mentioned in some of our previous articles, RDKit provides a wide…
How to calculate drug-likeness using RDKit?
RDKit allows performing multiple functions on chemical compounds. One is the quantitative…
sdftosmi.py: Convert multiple ligands/compounds in SDF format to SMILES.
You can obtain SMILES of multiple compounds or ligands in an SDF…
tanimoto_similarities_one_vs_all.py – Python script to calculate Tanimoto Similarities of multiple compounds
We previously provided a Python script to calculate the Tanimoto similarities of…
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…