Pinned Repositories
mlr-xai-selfies
solvmate
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!
isocalc
Python isotopic pattern calculator library
karminus
latex-to-utf8
Autohotkey script to automatically convert latex commands like "\alpha" to unicode symbols in *any application*.
mini-file-cloud
A file cloud server written in go supporting basic file operations.
ORCAunleashed
ORCAunleashed provides a minimalistic python interface to the ORCA quantum chemistry package. Thus, ORCA jobs are easily automated via the python programming language.
simpleXYZ
simpleXYZ -- a simple to use python library for reading and writing .xyz molecule files.
tau
Tau -- a (simple) program for the calculation of collision cross sections (CCSs) for ion mobility spectrometry.
jmwoll's Repositories
jmwoll/isocalc
Python isotopic pattern calculator library
jmwoll/ORCAunleashed
ORCAunleashed provides a minimalistic python interface to the ORCA quantum chemistry package. Thus, ORCA jobs are easily automated via the python programming language.
jmwoll/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!
jmwoll/mini-file-cloud
A file cloud server written in go supporting basic file operations.
jmwoll/latex-to-utf8
Autohotkey script to automatically convert latex commands like "\alpha" to unicode symbols in *any application*.
jmwoll/karminus
jmwoll/simpleXYZ
simpleXYZ -- a simple to use python library for reading and writing .xyz molecule files.
jmwoll/tau
Tau -- a (simple) program for the calculation of collision cross sections (CCSs) for ion mobility spectrometry.
jmwoll/xtbf
jmwoll/alchemy-editor
A simple molecular structure editor implemented using pyqt while finishing a university course in Software Engineering
jmwoll/ANI1_dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules
jmwoll/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
jmwoll/calibre-web
:books: Web app for browsing, reading and downloading eBooks stored in a Calibre database
jmwoll/cloudi
A flat file data cloud with command line interface for developers.
jmwoll/covered
Determine by hashing whether all files in one directory are covered by another one.
jmwoll/darknet-mol
darknet fork for molecules
jmwoll/effgee
Functional group mapping using the RDKit
jmwoll/emacs-pdf-view-server
jmwoll/ga
portable archiving tool
jmwoll/groogle
Make google great again. Adds keyboard shortcuts to google search results via grease monkey.
jmwoll/hbond-benchmark
Adding H-donor-acceptor bonds to GNNs
jmwoll/isotscope
Isotscope is a IUPAC name aware isotopic pattern calculator.
jmwoll/libms
jmwoll/MolScript
The MolScript program produces publication-quality images of macromolecular 3D structures.
jmwoll/tomatoes
jmwoll/triplet_loss_fashion_mnist