Molecular String Renderer: Robust Visualization Infrastructure
A robust, type-safe Python library for converting chemical string representations (SMILES, SELFIES, InChI) into …...
Molecular-Representation
InChI and Tautomerism: Toward a Comprehensive Treatment
Dhaked et al.'s comprehensive analysis of tautomerism in chemoinformatics, introducing 86 new tautomeric rules and their …...
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 …...
Making InChI FAIR and Sustainable for Inorganic Chemistry
InChI v1.07 modernizes chemical identifiers for FAIR principles and adds support for inorganic compounds....
NInChI: Toward a Chemical Identifier for Nanomaterials
NInChI (Nanomaterials InChI) extends chemical identifiers to represent complex, multi-component nanomaterials.
Recent Advances in the SELFIES Library (2023)
Major updates to the SELFIES library, improved performance, expanded chemistry support, and new customization features....
SELFIES: The Original Paper (Krenn et al. 2020)
The 2020 paper introducing SELFIES, the 100% robust molecular representation that solves SMILES validity problems in ML.
SMILES: The Original Paper (Weininger 1988)
Weininger's 1988 paper introducing SMILES notation, the string-based molecular representation that revolutionized …
GTR-CoT: Graph Traversal as Visual Chain of Thought for Molecular Structure Recognition
GTR-CoT uses graph traversal chain-of-thought reasoning to improve optical chemical structure recognition....
MolRec: Chemical Structure Recognition at CLEF 2012
MolRec achieves 95%+ accuracy on simple structures but struggles with complex diagrams, revealing rule-based OCSR …...
MolRec: Performance Analysis at TREC 2011 Chemical Track
MolRec achieves 95% accuracy on 1000 molecular diagrams at TREC 2011 with detailed failure analysis....
SubGrapher: Visual Fingerprinting of Chemical Structures
SubGrapher creates molecular fingerprints from images via functional group segmentation, enabling retrieval without full …...