emroberts95

Stockfish

A free and strong UCI chess engine

origin

Conformance test suite for OpenShift

voila

Voilà turns Jupyter notebooks into standalone web applications

Data-Analysis

Data Science Using Python

stylegan2-pytorch

Simplest working implementation of Stylegan2, state of the art generative adversarial network, in Pytorch. Enabling everyone to experience disentanglement

node2vec

PyLaTeX

A Python library for creating LaTeX files

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

openbabel

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

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

loos

LOOS: a lightweight object-oriented structure analysis library

GraphKernels

A package for computing Graph Kernels

metapub

Python toolkit for NCBI metadata (via eutils) and pubmed article text mining -- official primary repo.

SAMPL6

Challenge inputs, details, and results for the SAMPL6 series of challenges

substrate-scope-plot

pdbe-api-training

Interactive Python notebooks for PDBe API training

Uselfuls_Scripts

python scripts useful to users of computational chemistry software

documentation

libChEBIpy

libChEBIpy: a Python API for accessing the ChEBI database

Container_Tutorial

Deep dive into containerizing scientific apps.

pistoiahelm.github.com

Community stuff – currently including release notes, but more coming soon.

openshift-neo4jtemplate

Neo4j Template for OpenShift

mmp_kg

A python package to create and analyse knowledge graph based on matched molecular pairs

pdb_eda

A Python tool for parsing and analyzing electron density maps data available from the worldwide Protein Data Bank

gp_redox_rxn

Code repo for redox potentials with GPs

openshift-python-sample

openshift-neo4j-cartridge

Openshift cartridge for running neo4j in gear. Version 2.1

qptm

quantification of posttranscriptional modifications

tweeprint

Tweeprint - a repo for cool twitter threads about preprints.

dcTMD_scripts_v1.0

dissipation corrected targeted molecular dynamics