Pinned Repositories
atom-in-SMILES
Atom-in-SMILES tokenizer for SMILES strings.
MassSpec-RefAIner
This paper presents a method to refine EI-MS library search results using atomic-level insights, combining CFM-EI fragmentation modeling with transformer-based predictions to enhance structure elucidation in mass spectrometry.
Laboratory of Computational Biology and Chemistry's Repositories
snu-lcbc/atom-in-SMILES
Atom-in-SMILES tokenizer for SMILES strings.
snu-lcbc/MassSpec-RefAIner
This paper presents a method to refine EI-MS library search results using atomic-level insights, combining CFM-EI fragmentation modeling with transformer-based predictions to enhance structure elucidation in mass spectrometry.