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!