jmwoll

Jan Wollschläger's repositories

isocalc

Python isotopic pattern calculator library

Language:PythonBSD-3-Clause5 10

ORCAunleashed

ORCAunleashed provides a minimalistic python interface to the ORCA quantum chemistry package. Thus, ORCA jobs are easily automated via the python programming language.

Language:PythonGPL-3.05 10

goccs

goccs is an ion mobility collision cross section prediction software with binaries for all major platforms. CCS values are calculated in a few simple steps. No installation is required!

Language:GoGPL-3.04 10

mini-file-cloud

A file cloud server written in go supporting basic file operations.

Language:GoGPL-3.03 10

latex-to-utf8

Autohotkey script to automatically convert latex commands like "\alpha" to unicode symbols in *any application*.

Language:AutoHotkeyGPL-3.02 10

karminus

Language:PythonGPL-3.01 10

simpleXYZ

simpleXYZ -- a simple to use python library for reading and writing .xyz molecule files.

Language:PythonGPL-3.01 10

tau

Tau -- a (simple) program for the calculation of collision cross sections (CCSs) for ion mobility spectrometry.

Language:PythonGPL-3.0100

xtbf

Language:PythonBSD-3-Clause100

alchemy-editor

A simple molecular structure editor implemented using pyqt while finishing a university course in Software Engineering

Language:Python000

ANI1_dataset

A data set of 20 million calculated off-equilibrium conformations for organic molecules

Language:PythonMIT000

avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Language:C++NOASSERTION010