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burai

BURAI, a GUI system of Quantum ESPRESSO

c2m

Concatenate 2 molecules

chem_interp

use interpretable machine learning to explain chemical reactions

chemoinf

python scripts for chemoinformatics

cp2k_editor

CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input file used in CP2K.

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

emolfrag

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

fastjtnnpy3

AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

fluxionalize

An open source conformational search method.

fragmentation_algorithm_paper

Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)

googlescholarselenium

Simple script to download google scholar search to csv file using selenium web driver and beautiful soup

molup

molUP is a VMD extension that provides a simple manner for loading and saving Gaussian files, and analyze related results.

opencalphad

Open Calphad, thermodynamic calculation code

openchemistry

Supermodule containing submodules and external project to build all components

pandas-tutos

pandastable

Table analysis in Tkinter using pandas DataFrames.

perovskite-oxide-stability-prediction

code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite compounds

perovskite-search

programmingprojects

C++ Programming Tutorial in Chemistry

pyfrag

pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

quantumespresso_examples

QuantumEspresso_Examples

tutorials

Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.

tutorials_libra

Tutorials showcasing various capabilities of Libra