A simple end-to-end untargeted metabolomics analysis workflow

Yet another alternative curriculum vitae/résumé class with LaTeX

Make great dashbords in python QT using dash and bundles it in an application

A jupyter notebook to simulate the Briggs Rauscher oscillating chemical reaction

a tool for creating Molecular Dynamics-ready models of polymeric systems

The molstar plugin for plotly dash framework

Libraries for fine isotopic structure calculator.

Read chromatography and mass spectrometry binary files - modified to handle OpenLab .uv files

SPIKE a collaborative development for a FT-spectroscopy processing program.

The ProteoWizard Library is a set of software libraries and tools for rapid development of mass spectrometry and proteomic data analysis software.

All Algorithms implemented in Python

[Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations

spICP-MS calculator.

Find the nodal plane of a helical molecular orbital

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Dash Curriculum

A base Python project

Quantum mechanic mass spectrometry calculation program

Semiempirical Extended Tight-Binding Program Package

A simple, in-browser, markdown-driven slideshow tool.

1 Line of code data quality profiling & exploratory data analysis for Pandas and Spark DataFrames.

A GUI for Pandas DataFrames

Program for revealing non-covalent interactions

Scripts to interface TorchANI NNP with NAMD

The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of CCS for molecular ions. Based on the Trajectory Method (TM), HPCCS was parallelized and o…

Collidoscope trajectory method collisional cross section modeling program

Python module for quantum chemistry

An Electron wrapper around android messages web interface enhanced with native notifications and badges

Make Zotero effective for us LaTeX holdouts