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 …...
Making InChI FAIR and Sustainable for Inorganic Chemistry
The InChI v1.07 release modernizes chemical identifiers for FAIR data principles, fixes thousands of bugs, and proposes …...
Mixfile and MInChI: Machine-Readable Chemical Mixture Formats
Clark et al.'s Mixfile format and MInChI specification provide the first standardized, machine-readable way to represent …...
NInChI: Toward a Chemical Identifier for Nanomaterials
Lynch et al. propose NInChI (Nanomaterials InChI) - a standardized notation system for representing complex …
Recent Advances in the SELFIES Library (2023)
An overview of the major updates to the SELFIES Python library, including improved performance, expanded chemical …...
RInChI: Reaction International Chemical Identifier
RInChI extends the InChI standard to create unique, machine-readable identifiers for chemical reactions, enabling …...
SELFIES: The Original Paper (Krenn et al. 2020)
A summary of the foundational 2020 paper that introduced SELFIES - the 100% robust molecular string representation …
SMILES: The Original Paper (Weininger 1988)
A summary of David Weininger's foundational 1988 paper that introduced SMILES notation - the string-based molecular …
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 …...
MolRec: Chemical Structure Recognition at CLEF 2012
Sadawi et al.'s enhanced MolRec system achieving 95%+ accuracy on simple structures but struggling with complex …...
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 …...