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citc-ansible

Ansible config for Cluster in the Cloud

elastic-slurm-tf-cloud

Python package to handle Slurm suspend and resume in Magic Castle via Terraform Cloud API

gaussianmixturealignment.jl

Julia implementation of the Globally-Optimal Gaussian Mixture Alignment algorithm (Campbel 2016)

gimlet

Graph Inference on MoLEcular Topology

guacamol

Benchmarks for generative chemistry

leadd

Lamarckian Evolutionary Algorithm for de novo Drug Design

magiccastleelastictest

testing MC's terraform cloud setup

molecule-chef

Fork of Code from paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)

ncats-adme

The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.nih.gov/adme/home

piramid

Shape-based alignment of molecules

protein_setup

Repo for detailing protocol for protein setup for amber/openmm

puppet-magic_castle

Puppet Environment repo for Magic Castle - https://github.com/ComputeCanada/magic_castle

umbrellasampling