Latest Cheminformatics News
How to obtain ligand structures in PDB format from PDB ligand IDs?
Previously, we provided a similar script to download ligand SMILES from PDB…
cheML.io: ML-generated molecules database
Due to the advancement of machine learning (ML) methods, we can find…
How to obtain SMILES of ligands using PDB ligand IDs?
Fetching SMILE strings for a given number of SDF files of chemical…
Converting file formats using Openbabel.
Openbabel offers a wide range of operations. One of which is file…
smitostr.py: Python script to convert SMILES to structures.
As mentioned in some of our previous articles, RDKit provides a wide…
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…
Installing CDK (Chemistry Development Kit) on Ubuntu (Linux)
CDK stands for chemistry development kit . This is an open source…
How to do molecular orbital analysis to find d-orbitals involved in bonding in an organometallic compound?
Structure modeling of chemical compounds finds essential application in the field of…