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cdk_pywrapper

A Python wrapper for the Chemistry Development Kit (CDK)

chargedynamics

Simple Android app for describing charge dynamics and equilibrium configuration of charges.

container-pwiz

The ProteoWizard Library and Tools are a set of modular and extensible open-source, cross-platform tools and software libraries that facilitate proteomics data analysis, developed by the Proteowizard Team at http://proteowizard.sourceforge.net/. This repository contains the Docker image to convert from many vendor raw data formats to mzML via Linux WINE.

daphnis

The similarity score for spectral comparison

docker-nginx-letsencrypt

A single Docker image to get Nginx up with Letsencrypt Certificates with a single command

gcn-retention-time-predictions

Implementation of graph convolutional networks to predict chromatographic retention times.

gnn-rt

ico

Ethereum ICO smart contracts and tools for managing crowdsales

magma-plus

allows MAGMa metabolite identification with dynamic parameter selection

match

:crystal_ball: Scalable reverse image search built on Kubernetes and Elasticsearch

metabox

midas

mpo2stereo

A simple python script to transform a MPO image into a stereographic photo

patroon

Workflow solutions for mass-spectrometry based non-target analysis.

phys232_f11

Processing scripts used in PHYS 232 in the Fall Term of 2011-2012

programming-challanges

My solutions in Python and Haskell to problems on various online programming challanges.

pyspec

This is a simple spectra analysis framework to compute some basic information and provide an easy way to access mzML files

rest-query-engine

A library for adding queryability to java-based REST APIs

retip

Retip - Retention Time prediction for metabolomics

rmassbank

Playground for experiments on the official http://bioconductor.org/packages/devel/bioc/html/RMassBank.html

spectra-hash

The splash, this is the reference documentation

splash-resolver

This project, provides an AWS based service to easily discover in which database a splash exists

streamlit-test

technical

contains different indicators developed or collected for the freqtrade trading bot

thinkstats2

Text and supporting code for Think Stats, 2nd Edition

wcmc_da

wcmc

wowchemy-hugo-themes

🔥 Hugo website builder, Hugo themes & Hugo CMS. No code, build with widgets! 创建在线课程，学术简历或初创网站。