A Python Script At the end of the previous page on setting up and accessing a Sqlite datasets from a Jupyter notebook there was and example of
Tag: cheminformatics
Whilst on most occasions chemical searches involve substructure or similarity searches there are occasions when a simple exact match of a compound identifier (or list
In a recent post Pat Walters highlighted the use of molfeat in a google colab notebook https://colab.research.google.com/github/PatWalters/practicalcheminformaticstutorials/blob/main/mlmodels/QSARin8lines.ipynb. I thought I’d also mention other tools available from
There have been some changes with Homebrew which have meant that a few of the scientific applications are no longer available so I’ve decided to
FPsim2 is a new tool for fast similarity search on big compound datasets (>100 million) being developed at ChEMBL. It was developed as a Python3 library
The RCSB Protein Data Bank is an absolutely invaluable resource that provides archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps scientists
The 2015.10 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes and I thought it might be
Small molecules can potentially bind to a variety of bimolecular targets and whilst counter-screening against a wide variety of targets is feasible it can be
StarDrop is an application from Optibrium that was designed to aid decision making for scientists involved in drug discovery. During the course of a drug discovery
If you have installed MOE from Chemical Computing Group you might not be aware that it comes with a web server that provides a web interface to