In a previous tutorial we made use of the Virtual Computational Chemistry Laboratory web service to calculate aLogP and LogS, both these results were returned in a
Tag: vortex
In previous scripts we have generated data using a local Java program, C program, PERL script, and SVL program. In this tutorial rather than have
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
In previous scripts I’ve shown how to use a couple of command line applications to calculate physicochemical properties. In this tutorial we will use 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
MOE from Chemical Computing Group is probably best known as a graphical user interface to a suite of computational chemistry tools, whilst this is indubitably the means
I often need to tag individual molecules within a dataset with a specific property, perhaps the results of clustering algorithms, the results of PAINS filtering, or Liver
I’m finding that I using Vortex more and more in my day job, it is an excellent application for displaying and exploring large or complex
When working with multiple data sets of molecules, particularly if combining them from multiple sources, one of the most common tasks is removal of duplicates.
Whilst the Mac has an increasing share of the Biology or Physics desktop, expansion in Chemistry has been limited due to the availability of key