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mdtraj

A modern, open library for the analysis of molecular dynamics trajectories

monolayer_screening

mpc_screening

msmbuilder

Statistical models for biomolecular dynamics

mtools

mureq

Single-file alternative to python-requests

networkx

Official NetworkX source code repository.

nglview

IPython widget to interactively view molecular structures and trajectories

notebook

Jupyter Interactive Notebook

opencv-gettingstarted

some scripts for getting started with opencv

openmm

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

osx-terminal-darcula-theme

Intellij inspired Darcula Theme for OSX terminal

packaging

Core utilities for Python packages

parmed

Parameter/topology editor and molecular simulator

periodic-table-plotter

Make periodic table map plots and pettifor-style trend plots.

periodic_kdtree

SciPy-based kd-tree with periodic boundary conditions

pf6_zhong

pyoz

pyOZ: An iterative Ornstein-Zernike equation solver

pyrdf

Parallelized radial distribution function calculator using PyOpenCL

pythonicperambulations

A port of jakevdp.github.com to the Pelican platform

read-structure

recycle

Recycle saves you time by saving your commonly used files and templates for future use

sc290-hw13

Parallel implementation of matrix multiplication

scikit-learn

scikit-learn: machine learning in Python

seaborn

Statistical data visualization using matplotlib

signac-project-template

This repository provides a template for signac-flow projects based on the data management framework signac.

slidedeck

Beautiful HTML5 slides in markdown. A easy-to-use fork of the google-io-2012 slide deck

software-development

A primer on software development best practices for computational chemistry

steampipe

Use SQL to instantly query your cloud services (AWS, Azure, GCP and more). Open source CLI. No DB required.

streamlit-aggrid

Implementation of Ag-Grid component for Streamlit