In a earlier script we looked at using the command line tool sddesc from Chemical Computing Group to calculate a number of molecular descriptors and then import them
Category: Hints and Tutorials
Tutorials, Hints, Tips and Tricks
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
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
ChemDraw is a very established chemical drawing package that probably sets the standard for publication quality chemical drawing. However, on the Mac platform in particular I
If you are a regular user of ChemDraw you may be aware of the keyboard shortcuts that enable to quickly enter chemical structures.In fact there
Today I was sent a license agreement as a 6 page pdf file, I was asked to sign the document and send it back. All
PDF seems to have become the standard for online distribution of publications, this is despite many obvious limitations. In particular from the point of view