Jan Wollschläger's repositories
ORCAunleashed
ORCAunleashed provides a minimalistic python interface to the ORCA quantum chemistry package. Thus, ORCA jobs are easily automated via the python programming language.
mini-file-cloud
A file cloud server written in go supporting basic file operations.
latex-to-utf8
Autohotkey script to automatically convert latex commands like "\alpha" to unicode symbols in *any application*.
alchemy-editor
A simple molecular structure editor implemented using pyqt while finishing a university course in Software Engineering
ANI1_dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules
avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
calibre-web
:books: Web app for browsing, reading and downloading eBooks stored in a Calibre database
darknet-mol
darknet fork for molecules
effgee
Functional group mapping using the RDKit
hbond-benchmark
Adding H-donor-acceptor bonds to GNNs
MolScript
The MolScript program produces publication-quality images of macromolecular 3D structures.