mwojcikowski

smina

discus-deploy

DiSCuS deployment scripts and required code

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)

rdkit

The official sources for the RDKit library

rdkit-docker

oddt

Open Drug Discovery Toolkit

opendrugdiscovery

Open Drug Discovery Toolkit

awesome-random-forest

Random Forest - a curated list of resources regarding random forest

bioconda-recipes

Conda recipes for the bioconda channel.

conda-openbabel

Conda build recipe for Open Babel

deepchem

Deep-learning models for Drug Discovery and Quantum Chemistry

discus

DiSCuS - Database System for Compound Selection

distributed

Distributed computation in Python

docker-images

Repository of Docker images created by Continuum Analytics

docker-images-1

Repository to host the Docker images files used in conda-forge

FPSim2

Simple package for fast molecular similarity searches

ipython-cluster-helper

Tool to easily start up an IPython cluster on different schedulers.

mod

mychembl

Resources used to create the myChEMBL virtual machine

openbabel

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

openbabel-packages

Files necessary to create OpenBabel's binary packages (deb and rpm)

razi

A cheminformatic extension for the SQLAlchemy database toolkit.

rdalchemy

RDKit integration to SQLAlchemy

scikit-learn

scikit-learn: machine learning in Python

sklearn-compiledtrees

Compiled Decision Trees for scikit-learn

slurm

Slurm: A Highly Scalable Workload Manager

superdude

udev-joystick-blacklist

Fix for keyboard/mouse/tablet being detected as joystick in Linux

UGM_2017

2017 RDKit UGM

USR-VS

istar-based webserver that implements the ultrafast shape recognition algorithms