I’m currently attempting to replicate the results of a paper
that used the ChemAxon suite back in 2008. It appears that the current software
is generating different tautomers for some chemicals to those in the paper. The paper is quotes
“MarvinBeans pKa estimation plug-in, ver. 4.0.3” as their source. I currently
have an academic licence for using the software. Is it possible for me to get
this earlier version of the software so that I can replicate the results? Or is there a way to change the output in a way that will replicate the tautomers of the earlier software. I'm working with smiles so I can make simple changes to the output structure.
Thanks for your help Daniel, that was just what I needed!
I'm having a strange problem though, when I import the jmarvin.jar file and try to use tautomerization plugin the method and field names are all alphabetic instead of corresponding to the names in the examples. Are the JAR files protected in some way? Am I using them incorrectly? I'm sorry if I'm being a bit dense, I've tried to find a tutorial on how to use the MarvinBeans packages but I haven't been able to find anything.
The autocomplete I am getting in eclipse (I confirmed the methods with reflection so this isn't an Eclipse issue):
In marvin-all and marvin-bin packages the methods are obfuscated.
You have to download marvinbeans-4.0.3.zip, and use MarvinBeans.jar from lib directory.
Thanks for your help Laszlo, that worked perfectly!