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
Tag: cheminformatics
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
alvaDesc is a desktop tool for the calculation of a wide range of molecular descriptors and a number of molecular fingerprints from https://www.alvascience.com. alvaDesc can be
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
Cheminformatics and CompChem on Apple Silicon We all know that this new architecture is blazingly fast for video editors but what about us chemists? List of