Tuesday, April 2, 2019

physical chemistry - Is there an algorithm that counts Joback groups in a structure?


So I was wondering, there are a lot of cheminformatics tools (eg Babel) out there, to analyze and convert representations. I also saw some codes which counts certain groups, but ignores the carbon chain, which is obviously not suited for a Joback script. My google research only turned me a "homemade" matlab code found at Reddit, but it is no way general, as the first step of it is to exclude most of the rings.



So is there any open cheminformatic tool for this problem?




No comments:

Post a Comment

digital communications - Understanding the Matched Filter

I have a question about matched filtering. Does the matched filter maximise the SNR at the moment of decision only? As far as I understand, ...