Computational Chemistry

InChI and Tautomerism: Toward a Comprehensive Treatment

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

Computational Chemistry

InChI: The Worldwide Chemical Structure Identifier Standard

Heller et al. (2013) explain how IUPAC's InChI became the global standard for representing chemical structures, its …...

Computational Chemistry

Recent Advances in the SELFIES Library (2023)

An overview of the major updates to the SELFIES Python library, including improved performance, expanded chemical …...

Computational Chemistry

SELFIES: The Original Paper (Krenn et al. 2020)

A summary of the foundational 2020 paper that introduced SELFIES - the 100% robust molecular string representation …

Computational Chemistry

SMILES: The Original Paper (Weininger 1988)

A summary of David Weininger's foundational 1988 paper that introduced SMILES notation - the string-based molecular …

Computational Chemistry

GTR-CoT: Graph Traversal as Visual Chain of Thought for Molecular Structure Recognition

Wang et al.'s novel VLM approach using graph traversal CoT and faithful recognition principles to improve optical …...

Computational Chemistry

MolRec: Chemical Structure Recognition at CLEF 2012

Sadawi et al.'s enhanced MolRec system achieving 95%+ accuracy on simple structures but struggling with complex …...

Computational Chemistry

MolRec: Performance Analysis at TREC 2011 Chemical Track

Sadawi et al.'s analysis of MolRec's performance on chemical structure recognition, achieving 95% accuracy on 1000 …...

Computational Chemistry

SubGrapher: Visual Fingerprinting of Chemical Structures

Morin et al.'s method for creating molecular fingerprints directly from images using instance segmentation of functional …...

Computational Chemistry
The transformation from a 2D chemical structure image to a SMILES representation

What is Optical Chemical Structure Recognition (OCSR)?

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

Computational Chemistry

αExtractor: Automatic Chemical Information Extraction from Biomedical Literature

Xiong et al.'s deep learning system for extracting chemical structures from literature images using ResNet-Transformer …...

Computational Chemistry

ChemInfty: Robust Segmentation and Recognition of Chemical Structures in Low-Quality Patent Images

Fujiyoshi et al.'s segment-based approach for recognizing chemical structures in challenging Japanese patent images with …...