Computational Chemistry

The Number of Isomeric Hydrocarbons of the Methane Series

Henze and Blair's 1931 JACS paper introducing the recursive method for counting alkane isomers, founding mathematical …...

Computational Chemistry
GDB-13 molecule structure showing CCCC(O)(CO)CC1CC1CN

GDB-13: Chemical Universe Database (970M Molecules)

A dataset card for the Generated Database 13 (GDB-13), a database of nearly 1 billion small organic molecules for …