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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

cloudi

A flat file data cloud with command line interface for developers.

covered

Determine by hashing whether all files in one directory are covered by another one.

darknet-mol

darknet fork for molecules

effgee

Functional group mapping using the RDKit

emacs-pdf-view-server

ga

portable archiving tool

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!

groogle

Make google great again. Adds keyboard shortcuts to google search results via grease monkey.

hbond-benchmark

Adding H-donor-acceptor bonds to GNNs

isocalc

Python isotopic pattern calculator library

isotscope

Isotscope is a IUPAC name aware isotopic pattern calculator.

karminus

latex-to-utf8

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

libms

mini-file-cloud

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

molscript

The MolScript program produces publication-quality images of macromolecular 3D structures.

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.

tomatoes

triplet_loss_fashion_mnist

xtbf