Re: [Rdkit-discuss] Calculating MACCS Keys and default similarity metrics

Hey Greg, thank you for your reply. Am 17.11.2016 um 06:27 schrieb Greg Landrum: Hi Shanthy, On Wed, Nov 16, 2016 at 9:07 AM, Shantheya Balasupramaniam mailto:s.balasupraman...@tu-bs.de>> wrote: as far as I' ve seen there are two possibilites to calculate MACCSKeys Fingerprints wi

Re: [Rdkit-discuss] Calculating MACCS Keys and default similarity metrics

Hi Shanthy, On Wed, Nov 16, 2016 at 9:07 AM, Shantheya Balasupramaniam < s.balasupraman...@tu-bs.de> wrote: > > as far as I' ve seen there are two possibilites to calculate MACCSKeys > Fingerprints with RDKit. > Is there a principle difference between Maccskeys.GenMACCSKeys() and > AllChem.GetMAC