SilviaAmAm

isopentane_paper_si

Supporting information for the publication about sampling of potential energy surfaces with VR and constrained MD.

MolBot

Recurrent Neural Networks for Drug Discovery

bubbleplot

Bubble charts

bxde

A collection of scripts for molecular dynamics simulations with BXD in energy space in 2D and 3D systems.

REINVENT

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

useful_algorithms

Learning common data structures and algorithms

tf_hackathon

TensorFlow workshop for the Centre for Computational Chemistry

qml

QML: Quantum Machine Learning

2019submissions

Pwn2Win CTF 2019 flag submissions

django

The Web framework for perfectionists with deadlines.

django_twitter_tutorial

EndeavourOS-archiso

Build EndeavourOS ISO

example_molbot

FCD

Fréchet ChemNet Distance: A quality measure for generative models for molecules

GeoFun

gputil

A Python module for getting the GPU status from NVIDA GPUs using nvidia-smi programmically in Python

guacamol

Benchmarks for generative chemistry

neural-fingerprint

Convolutional nets which can take molecular graphs of arbitrary size as input.

NN-sq

Scripts for the data analysis of the squalane project

open-zaak

Open Zaak is a modern, open-source data- and services-layer to enable zaakgericht werken, a Dutch approach to case management.

qmk_firmware

Open-source keyboard firmware for Atmel AVR and Arm USB families

resuscitate_work

rl_sutton

Exercises from Sutton RL book

scscore

SilviaAmAm.github.io

https://www.walfits.com

squalane_paper_si

TimeLapse

Toy app that takes a time lapse of photos

tmcs_hackathon

TMCS software development course

UKtrains

useful_scripts