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
Tag: cheminformatics
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
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
I first became aware of ChemDoodle several years ago when it was developed as an inexpensive chemical drawing package, over the years it has been refined and
StarDrop 7.4. This latest release contains several new features. https://optibrium.com/downloads/StarDrop%207.4%20Quick%20Start%20Guide.pdf Core Application: * Added the ability to colour StarDrop data sets based on property values
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