Updated Fragment Collection Profiles
Several companies have kindly sent me updated copies of the structure files for their fragment collections.
I’ve updated the analysis of the collections and added a couple more properties, by calculating the most acid/basic pKa I’ve catagorised the fragments into acid/base/neutral/zwitterion. I’ve also calculated the fraction of aromatic atoms (number of aromatic/number heavy atoms), one comment I’ve heard about some collections is that they contain too many aromatic compounds and have issues with solubility.
Full details are on the Fragment Collection Profiles page.