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swirl_courses

A collection of interactive courses for the swirl R package.

syntalinker

Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

synthi

Open-source tool for synthons-based library design.

temp-ligpargen-files

tensorflow-examples

TensorFlow Tutorial and Examples for Beginners with Latest APIs

tensormol

Tensorflow + Molecules = TensorMol

testing_jekyll_bootstrap

tf_cnnvis

CNN visualization tool in TensorFlow

thermo

Thermodynamics, phase equilibria, transport properties and chemical database component of Chemical Engineering Design Library (ChEDL)

thermopyl

Tools for ThermoML parsing

tip4p_namd

TIP4P solvation with NAMD

tools-for-computational-biology

Tools For Computational Biology

torch-dftd

pytorch implementation of dftd2 & dftd3

torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch

torchproteinlibrary

PyTorch library of layers acting on protein representations

tutorials

eponymous

tutorials-1

Varius tutorials for MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.

type-theme

A free and open-source Jekyll theme. Great for blogs and easy to customize.

ugm_2013

ugm_2015

Materials from the 2015 RDKit UGM

ugm_2016

Materials from the 2016 RDKit UGM

ugm_2017

2017 RDKit UGM

uvadlc_notebooks

Repository of Jupyter notebook tutorials for teaching the Deep Learning Course at the University of Amsterdam (MSc AI), Fall 2021

viennarna

The ViennaRNA Package

vinalc

A parallel molecular docking program based on AutoDock Vina

virtual_libraries

This is the supporting code for the paper «Generating customized compound libraries for drug discovery with machine intelligence».

vmd-cvs-github

vmd-namd-gpu-containers

Containerized VMD & NAMD for molecular dynamics, for use on NVIDIA GPUs

vs-utils

Virtual screening and cheminformatics utilities

webmemprotmd

Web submission for MemProtMD