The Number of Isomeric Hydrocarbons of the Methane Series
Summary of Henze and Blair's seminal 1931 JACS paper introducing a recursive method for calculating the number of structural isomers of alkanes, …
Alkanes
4 posts tagged with alkanes.
Can You Hear the Shape of a Molecule? (Part Three)
Analysis of molecular shape recognition: using supervised learning to test if labels can reveal patterns in Coulomb matrix eigenvalues.
Can You Hear the Shape of a Molecule? (Part Two)
Unsupervised clustering analysis shows why Coulomb matrix eigenvalues struggle with larger alkanes—with separability metrics.
Can You Hear the Shape of a Molecule?
Explore molecular shape recognition using Coulomb matrix eigenvalues. Analysis of alkane isomers from data generation to classification limits.