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 …...
Chemical-Informatics
NInChI: Toward a Chemical Identifier for Nanomaterials
Lynch et al. propose NInChI (Nanomaterials InChI) - a standardized notation system for representing complex …
RInChI: Reaction International Chemical Identifier
RInChI extends the InChI standard to create unique, machine-readable identifiers for chemical reactions, enabling …...
SMILES: The Original Paper (Weininger 1988)
A summary of David Weininger's foundational 1988 paper that introduced SMILES notation - the string-based molecular …
What is Optical Chemical Structure Recognition (OCSR)?
A micro-review of Optical Chemical Structure Recognition (OCSR), tracing its evolution from rule-based systems to …
Converting SELFIES Strings to 2D Molecular Images
Learn how to visualize SELFIES molecular representations and explore their unique advantages through random sampling, …
Invalid SMILES are Beneficial Rather than Detrimental to Chemical Language Models
Skinnider's 2024 Nature Machine Intelligence paper demonstrates that the ability to generate invalid SMILES is actually …...
SELFIES and the Future of Molecular String Representations
A comprehensive perspective on molecular string representations, focusing on SELFIES as a 100% robust alternative to …...