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myrpg

Python/pygame based ARPG (will probably never be finished ever)

ndodesc

noe-way-jose

Probabilistic NOE module for PHAISTOS

nucff

Simple coulombic force field for point charges in Python

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

oqml-md

Example for running MD simulation for OQML

pauli-se

Short program to calculate Pauli-repulsion between hydrogen atoms (based on a semi-empirical approximation)

pepe-le-fit

Pepe Le Fit: A general L-BFGS fitter

phd-thesis

PhD Thesis // Inferential Protein Structure Determination Using Chemical Shifts

pkm

个人知识管理

ppqm-todo

Privat todo-list for PPQM

procs

A Protein Chemical Shift Predictor

pybel-tools

A Python package for analyzing BEL graphs

pydispersion

F2PY interface for the D3 correction

pymndo99

Python interface for Walter Thiel's MNDO99

pymopac

Python interface for MOPAC2016

pyslateroverlap

Minimal Python implementation of the reduced overlap integral of Slater type-orbitals.

python-intro

Jupyter Notebooks for Python Introduction, University of Basel, May 2020

qctoolkit

Quantum Chemistry Tool Kit

qm-octopus

QM-OCTOPUS: A unified commandline tool to run QM calculations in various programs.

qmepa890

QM calculated proton affinities of 890 molecules from the QM7 database

qml

QML: Quantum Machine Learning

qml-ase

ASE interface for QML

qml-ase-md-driver

A Module for MD with QML force in ASE (but with improved perfomance)

qml-interface

Beta version of the upcoming QML release.

qml-minimizer

Geometry optimzer for the QML framework.

qmlmpi

Test for mpi/scalapack with f2py and QML.

qtpie-fork

Fork of QTPIE

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format