Computational Chemistry

Kekulé-1 System for Chemical Structure Recognition

Foundational OCSR method combining neural OCR with chemical rule-based post-processing for automated structure …

Computational Chemistry

OSRA: Optical Structure Recognition Application

A methodological overview of OSRA, an open-source pipeline for converting chemical structure images into …

Computational Chemistry

Structural Analysis of Handwritten Chemical Formulas

A 1999 methodology for recognizing handwritten chemical structures using a structural graph representation instead of …

Computational Chemistry
Chemical Literature Data Extraction: The CLiDE Project

Chemical Literature Data Extraction: The CLiDE Project

Seminal OCSR system converting scanned chemical diagrams into connection tables via primitive recognition and semantic …

Computational Chemistry
Visualization of Gabor wavelets and Kohonen networks for chemical image classification

Chemical Machine Vision

Machine vision approach using Gabor wavelets and Kohonen networks to classify chemical raster images and extract …

Computational Chemistry
ChemReader: Automated Structure Extraction

ChemReader: Automated Structure Extraction

ChemReader extracts chemical structures from raster images using modified Hough transform and chemical spell checking …

Computational Chemistry
Optical chemical structure recognition example

IMG2SMI: Translating Molecular Structure Images to SMILES

Campos & Ji's method for converting 2D molecular images to SMILES strings using Transformers and SELFIES representation.

Computational Chemistry

OCSR Methods: A Taxonomy of Approaches

Overview of optical chemical structure recognition methods organized by approach, from deep learning to rule-based …

Computational Chemistry
Early optical recognition system converts scanned chemical diagrams to connection tables

Optical Recognition of Chemical Graphics

A 1993 prototype system for converting scanned chemical diagrams into connection tables using vectorization and …

Computational Chemistry
Five-stage pipeline for reconstructing chemical molecules from raster images

Reconstruction of Chemical Molecules from Images

A 5-module system converting raster images of chemical structures into machine-readable SDF files with custom …

Computational Chemistry
GTR-CoT: Graph Traversal Chain-of-Thought for Molecules

GTR-CoT: Graph Traversal Chain-of-Thought for Molecules

GTR-CoT uses graph traversal chain-of-thought reasoning to improve optical chemical structure recognition accuracy.

Computational Chemistry
Optical chemical structure recognition example

MolRec: Chemical Structure Recognition at CLEF 2012

MolRec achieves 95%+ accuracy on simple structures but struggles with complex diagrams, revealing rule-based OCSR limits …