There is an interesting paper in Journal of Cheminformatics J Cheminform 17, 142 (2025). https://doi.org/10.1186/s13321-025-01094-1 Cheminformatics Microservice V3 aims to provide easily accessible and reproducible cheminformatics tools.
Tag: openbabel
Mychem is a chemoinformatics extension for MySQL that provides a set of functions that handles chemical data stored in a database. Mychem is based on
I’m in the process of updating iBabel and one of the things I’m adding is the option to use some of the newer tools now
One thing I’ve needed to do a couple of times recently is give an idea of how many similar compounds are available to the set
This script is no longer needed since you can now add SMILES from the “Calculate Properties” option from the Tools menu. However, it is a
An earlier script showed how to calculate molecular similarity between the first molecule in the file and all the other molecules using OpenBabel as shown