QizhiSu

SparkleShare

Share and collaborate by syncing with any Git repository instantly. Linux, macOS, and Windows.

ailearning

AiLearning：数据分析+机器学习实战+线性代数+PyTorch+NLTK+TF2

QSPRpred

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

mordred

a molecular descriptor calculator

Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF

shinymanager

Simple and secure authentification mechanism for single shiny applications.

colino

Recipes Steps for Supervised Filter-Based Feature Selection

retrosynthesis

shinythemes

Themes for Shiny

awesome-shiny-extensions

🐝 Awesome R and Python packages offering extended UI or server components for the web framework Shiny

DevOpsGPT

Multi agent system for AI-driven software development. Combine LLM with DevOps tools to convert natural language requirements into working software. Supports any development language and extends the existing code.

mully

R package to create, modify and visualize graphs with multiple layers.

molplotly

add-on to plotly which show molecule images on mouseover!

ChemPlot

A python package for chemical space visualization.

PEER-denoising-algorithm

Spectral denoising algorithm

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

MS2extract

R package to create in-house MS/MS compound libraries

RNIR

RNIR - Tutorials on NIR data processing and modelling with R

free-python-books

Python books free to read online or download

MergeION2

ggmagnify

Create a magnified inset of part of a ggplot object

tidymodels-tutorial

Introduction to ML with R using tidymodels

ananke

A Streaming Framework for Live Forward Provenance

MsdialWorkbench

Universal workbench incorporating msdial, msfinder, and mrmprobs

matchms

Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.

mzinspectr

Load and analyze MS-DIAL alignment files in R for analysis of mass spectrometry data.

BUDDY

Bottom-up MS/MS interrogation & Experiment-specific global annotation

openchrom

Visualization and Analysis of mass spectrometric and chromatographic data.

MolT5

Associated Repository for "Translation between Molecules and Natural Language"

Smiles-TO-iUpac-Translator

Transformer based SMILES to IUPAC Translator