Molecular String Renderer: Robust Visualization Infrastructure
A robust, type-safe Python library for converting chemical string representations (SMILES, SELFIES, InChI) into …...
Cheminformatics
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....
Mixfile and MInChI: Machine-Readable Chemical Mixture Formats
Mixfile and MInChI provide the first standardized, machine-readable formats for representing chemical mixtures....
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....
RInChI: Reaction International Chemical Identifier
RInChI extends InChI to create unique, machine-readable identifiers for chemical reactions and database searching....
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 …
What is Optical Chemical Structure Recognition (OCSR)?
A micro-review of Optical Chemical Structure Recognition (OCSR), from rule-based systems to modern AI models.
MolParser-7M and WildMol Datasets for Robust Chemical Structure Recognition
MolParser-7M is a 7.7M-pair dataset for molecule-to-text conversion, featuring real-world images and complex structures …