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
Author: chris
I recently needed a list of all files in a particular folder, actually the folder contained sub-folders also containing files. This tedious task becomes trivial
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
Codon is a high-performance Python compiler that compiles Python code to native machine code without any runtime overhead. Typical speedups over Python are on the
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
In a blog post Autodesk announced an update to AutoCAD with support for Apple Silicon https://blogs.autodesk.com/autocad/autocad-2024-mac/ >For the first time, AutoCAD for Mac 2024 and
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