Cheminformatics

Dhaked et al.'s comprehensive analysis of tautomerism in chemoinformatics, introducing 86 new tautomeric rules and their …...

The InChI v1.07 release modernizes chemical identifiers for FAIR data principles, fixes thousands of bugs, and proposes …...

A micro-review of Optical Chemical Structure Recognition (OCSR), tracing its evolution from rule-based systems to …

MolParser-7M is a 7.7M-pair dataset for molecule-to-text conversion, featuring real-world images and complex structures …

A dataset card for ZINC-22, the largest freely available database of commercially available compounds for virtual …

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 …