ZINC-22: Multi-Billion Molecule Database
A dataset card for ZINC-22, the largest freely available database of commercially available compounds for virtual …
Smiles
Converting SMILES Strings to 2D Molecular Images
Learn how to create 2D molecular images from SMILES strings using RDKit and PIL, with proper formatting and legends.
SMILES (Simplified Molecular Input Line Entry System)
SMILES is a specification for describing the structure of chemical molecules using short ASCII strings....
GDB-11: Chemical Universe Database (26.4M Molecules)
A dataset card for the Generated Database 11 (GDB-11), a database of 26.4 million small organic molecules for virtual …
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 …
GDB-17: Chemical Universe Database (166B Molecules)
Dataset card for GDB-17, containing 166 billion small organic molecules representing the largest enumerated chemical …
Can You Hear the Shape of a Molecule? (Part Two)
Clustering analysis reveals why Coulomb matrix eigenvalues struggle with larger alkanes, using Dunn Index and silhouette …
Can You Hear the Shape of a Molecule?
Explore molecular shape recognition using Coulomb matrix eigenvalues. Analysis of alkane isomers from data generation to …