dkoes

Open-Source-Molecular-Modelling

notebooks

GLmol

A molecular viewer written in Javascript and WebGL

asacalc

Solvent accessible surface area of PDB files

CommandLine2

This is a fork I made a long time ago of the LLVM commandline handling class since I liked it so much.

gnina-celpp

Pharmit-Interactive-Exploration-of-Chemical-Space

surfacemaker

apbs-pdb2pqr

APBS and PDB2PQR software

bioconda-recipes

Conda recipes for the bioconda channel.

caesar-web

Caesar is a research project designed to facilitate crowd-sourced collaborative code review in software engineering classes.

CellProfiler

CellProfiler is open-source cellular image analysis software.

celpp

compressmd

D3R

Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.

effortrack

Web interface for tracking effort on projects within a small to medium organization

elasticluster

Create clusters of VMs on the cloud and configure them with Ansible.

jiffylab

zero configuration Python/Unix web based teaching env

journalClub

lineMD

Executes linear MD simulations with AMBER in order to simulate distance or RMSD changes without bias of steered molecular dynamics

mathslax

Slack plugin to render math using MathJax

netcdfjs

Read and explore NetCDF files

PDBbind2017

pickle-js

Fork of Frank Salim's pickle-js

ReLeaSE

Deep Reinforcement Learning for de-novo Drug Design

spearmint

Spearmint is a package to perform Bayesian optimization according to the algorithms outlined in the paper: Practical Bayesian Optimization of Machine Learning Algorithms. Jasper Snoek, Hugo Larochelle and Ryan P. Adams. Advances in Neural Information Processing Systems, 2012

tensorflow

An Open Source Machine Learning Framework for Everyone

torque

Torque Repository

tst