Metabolizer fast enumeration cutoff?

User b188d7a807

18-11-2014 15:23:13

Hello, 


I am using the desktop GUI version of Metabolizer.  When I run the fast enumeration mode, what is the condition that a metabolite must  meet to be returned?  Is it a certain percent of production of accumulation?  


Also, I tend to just save the results as an SDF file and work with the SMILES codes directly.  I have noticed that there are almost always more results listed in the SDF file for the first generation (perhaps others, but I haven't checked) than are displayed in the GUI program.  The first-generation results that are in the SDF file for quick enumeration are almost always the same as the first-generation results for exhaustive enumeration, but the displayed results are just a subset of those.  This appears to be an error; is there a way to export only the displayed structures, or to identify which ones are exported but not displayed?  


Thank you!

ChemAxon d76e6e95eb

20-11-2014 18:00:22

Thank you for reporting this issue, we will investigate it. The command line tool currently gives you more options to control the returned set. Please see  the -lf, -ga, and -gn switches.