On 09/13/2017 11:46 AM, Markus Sitzmann wrote: > The case that you have 3D information available for a molecule dataset is > rare, if you want it trustworthy it gets even worse than that. And what is > the point then to generate the configuration of a molecule first if you can > not trust that either?
Veering further off topic, do you even care in the first place? E.g. if your molecule always exists as a mixture of isomers, except in some megabuck-per-microgram painstakingly created reference samples, a 3D-based system will represent it as two distinct molecules. Whereas you want it represented as one. Last I looked PDB Ligand Expo had two different benzenes. Their software doesn't (didn't?) do the circle version so they don't have the third one. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
signature.asc
Description: OpenPGP digital signature
------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
