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biozernike

Protein structure descriptors and alignment based on 3D Zernike moments.

cdk

The Chemistry Development Kit

chemextractor

Proof of concept standalone tool for OSCAR and PDFs

covid_19_drug_binding

A screen of drug fragments against SARS-CoV-2 main protease using YANK

cytospade

Cytoscape plugin for SPADE

datawarrior

Interactive data analysis and visualisation with chemical intelligence

depict

SMILES Depiction Generator

djl

dl4j

MNIST example with DL4J

erkale

ERKALE -- HF/DFT from Hel

etk4j

Engineering Toolkit for Java

fortranformat

fxmolviewer

JavaFX based viewer and editor for molecules and proteins with surfaces

hellojchem

hellojpackage

hellomavenworld

Example Maven project

hellopythonworld

jquante

JQuante is a basic Java QM toolkit, written in Java, that is inspired by PyQuante.

jquante-jmh

Java Microbenchmark Harness for jquante.

openchemlib

Open source Java-based chemistry library

openmmjacbench

JAC Benchmark for OpenMM

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

opsin

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion

opsin-ws

An OPSIN web service using an AJAX enabled HTML page backed by Restlet

oscar4

OSCAR (Open Source Chemistry Analysis Routines) is an open source extensible system for the automated annotation of chemistry in scientific articles.

pyberny

Molecular structure optimizer

pymdmix

pyscf

Python module for quantum chemistry

pyscf_mep

quick

QUICK: A GPU-enabled ab intio quantum chemistry software package