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
Tag: cheminformatics
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
Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that
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
DataWarrior is a data analysis tool that understands chemistry, it provides an efficient way to search, sort and analyse structure-activity data. DataWarrior was developed at Actelion