Cheminformatics

Learn how to create 2D molecular images from SMILES strings using RDKit and PIL, with proper formatting and legends.

MARCEL dataset provides 722K+ conformers across 76K+ molecules for drug discovery, catalysis, and molecular …

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

A dataset card for the GEOM dataset, a collection of energy-annotated molecular conformations for property prediction …

A dataset card for the Generated Database 11 (GDB-11), a database of 26.4 million small organic molecules for virtual …

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

Dataset card for GDB-17, containing 166 billion small organic molecules representing the largest enumerated chemical …

Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …

Supervised learning reveals hidden eigenvalue patterns that clustering missed, testing k-NN and logistic regression on …

Clustering analysis reveals why Coulomb matrix eigenvalues struggle with larger alkanes, using Dunn Index and silhouette …

Explore molecular shape recognition using Coulomb matrix eigenvalues. Analysis of alkane isomers from data generation to …

Learn how Coulomb matrices encode 3D molecular structure for machine learning—from basic theory to Python implementation …