Philipbear

msbuddy

a python package for molecular formula analysis in MS-based small molecule studies

BUDDY_Metabolomics

Molecular formula discovery via bottom-up MS/MS interrogation

BUDDY_source

C# source code of BUDDY

microbe_masst

Using MASST or fastMASST, adding metadata onto a tree ontology for microbes

mist

Encoding MS/MS spectra using formula transformers for inferring molecular properties

Philipbear

personal repo

bert-loves-chemistry

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

DreaMS

DreaMS (Deep Representations Empowering the Annotation of Mass Spectra)

formula_validation

Python modules to calculate formula and formula with adduct properties such as the monoisotopic mass, the monoisotopic mass knowing an adduct, isotope patterns, etc..

MetaboAnalystR

R package for MetaboAnalyst

iconify

Universal icon framework. One syntax for FontAwesome, Material Design Icons, DashIcons, Feather Icons, EmojiOne, Noto Emoji and many other open source icon sets (over 150 icon sets and 200k icons). SVG framework, React, Vue and Svelte components!

MolCLR

Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.

molformer