Highlights
- Pro
Stars
The tools that constitute a nontargeted LCMS metabolomics data processing pipeline, created and used by the Broad Institute Metabolomics Platform.
Reaction-Conditioned Virtual Screening of Enzymes
A ML pipeline for the prediction of specialised metabolites precursors.
ATOMICA: Learning Universal Representations of Intermolecular Interactions
It's a package for evaluation of predicted poses, right?
The Family of Diffusion Protein Language Models (DPLM)
Given an RDKit molecule that does not sanitise, correct it until it does
Code implementation for the paper "Large-scale Pre-training for Grounded Video Caption Generation"
Message Passing Neural Networks for Molecule Property Prediction
code for Graph Neural Networks for Link Prediction with Subgraph Sketching https://arxiv.org/abs/2209.15486
Hierarchical Augmented Multi-Task Multi-Modal classifiER for fingerprint-based SMILES classifications 🔨
A set of script to proceed to metabolite annotation results enhancement using taxonomically and structurally informed processes
Graph Library for Approximate Similarity Search
🛰️ An approximate nearest-neighbor search library for Python and Java with a focus on ease of use, simplicity, and deployability.
Awesome-GraphRAG: A curated list of resources (surveys, papers, benchmarks, and opensource projects) on graph-based retrieval-augmented generation.
A python reference implementation of the mzSpecLib spectral library format
An extremely fast Python package and project manager, written in Rust.
a Python library for generalized, low-level annotation of MS metabolomics
From mass to chemistry - common utilities in interpreting mass spectrometry data
Experimental framework to evaluate spectral similarities
Scikit-learn compatible library for molecular fingerprints
This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.