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, …
Cheminformatics
4 posts tagged with cheminformatics.
GDB-13 Dataset Card
A dataset card for the Generated Database 13 (GDB-13), a database of nearly 1 billion small organic molecules for virtual screening and drug …
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
A summary of the 2009 JACS paper by Blum and Reymond introducing the GDB-13 database, an enumeration of nearly one billion druglike small molecules …
Molecular Descriptors for Chemistry ML
Systematic exploration of molecular descriptors for machine learning applications, featuring detailed analysis of Coulomb matrices and constitutional …