Hi Dr. Guillaume,
I played around with the ability to map a set of fragments to molecules a
couple months ago. The result of my experiments are here:
https://github.com/coleb/fragment_mapper
You give it a set of molecules and fragments you would like to have mapped.
It tries to find the smallest
Dear all,
I would like to know if you have an idea on how to determine the "real"
fragment count in a molecule. I mean find one fragment with priority and remove
it from the molecule and continue until the molecule was empty.
the complex part is related to the proper enumaration of linear or
2 matches
Mail list logo
