Computational Chemistry - Page 10

Rule-based system for optical chemical structure recognition using vectorization and geometric analysis, achieving 95% …

Novel OCSR method creating molecular fingerprints from images through functional group segmentation for database …

A micro-review of Optical Chemical Structure Recognition (OCSR), covering rule-based systems to modern deep learning …

αExtractor uses ResNet-Transformer to extract chemical structures from literature images, including noisy and hand-drawn …

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

Dual-stream encoder combining ConvNext and ViT for robust optical chemical structure recognition across diverse …

MolParser-7M is the largest OCSR dataset with 7.7M image-text pairs of molecules and E-SMILES, including 400k real-world …

MolParser converts molecular images from scientific documents to machine-readable formats using end-to-end learning with …

ZINC-22 dataset provides 37+ billion make-on-demand molecules for virtual screening and modern drug discovery.

Visualize SELFIES molecular representations and test their 100% robustness through random sampling experiments.

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

SELFIES is a 100% robust molecular string representation for ML, implemented in the open-source selfies Python library.