gzzwjhzxh

LeicaMatrixScreener2BigStitcher

Workflow and python app for acquiring mosaics using Leica Matrix Screener and converting the output into Big Stitcher projects

MSNovelist

deep_lincs

A deep learning toolkit for LINCS L1000 expression data

sirius

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

cell-painting-vae

Predicting drug polypharmacology from cell morphology readouts using variational autoencoder latent space arithmetic

deimos

gcn

Implementation of Graph Convolutional Networks in TensorFlow

MolCLR

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

pykg2vec

Python library for knowledge graph embedding and representation learning.

torchdrug

A powerful and flexible machine learning platform for drug discovery

MetaboAnnotatoR

Package to perform annotations of features from LC-MS All-ion fragmentation (AIF) metabolomics datasets

OrgMassSpecR

Organic/biological mass spectrometry data analysis (development version).

pyqms

pyQms, generalized, fast and accurate mass spectrometry data quantification

awesome-graph-self-supervised-learning

Code for TKDE paper "Self-supervised learning on graphs: Contrastive, generative, or predictive"

awesome-network-embedding

A curated list of network embedding techniques.

karateclub

Karate Club: An API Oriented Open-source Python Framework for Unsupervised Learning on Graphs (CIKM 2020)

Specter

Specter: linear deconvolution for targeted analysis of data-independent acquisition mass spectrometry proteomics

dimspy

Python package for processing direct-infusion mass spectrometry-based metabolomics and lipidomics data

mass-suite

ElMaven

LC-MS data processing tool for large-scale metabolomics experiments.

ms_deisotope

A library for deisotoping and charge state deconvolution of complex mass spectra

tidymass

tidymass

chemprop

Message Passing Neural Networks for Molecule Property Prediction

DrugBankParser

Use python to parse the Drugbank.xml file, including drug-target interaction, drug-drug interaction, drug classification, drug description

Drugbank_Xml_Parser

Xml_file parser for the drugbank data.

Drugbank-to-Node-List-CSV

creates a csv file with all of the cardiovascular drugs and all of their respective categories

drugbank_downloader

Don't worry about DrugBank licensing - write code that knows how to download it automatically

toolbox

Toolbox - generic utilities for data processing (e.g., parsing, proximity, guild scoring, etc...)

lincs-workshop-2020

CMap Notebooks for LINCS 2020 Workshop

target_prediction_L1000_signatures

This repository store the code used for the Frontiers in Chemistry publication : https://doi.org/10.3389/fchem.2020.00296.