pk-organics Goto Github PK

torchani

Accurate Neural Network Potential on PyTorch

touchrecorder

ts-gcn

umap

Uniform Manifold Approximation and Projection

unified-gan-tensorflow

A Tensorflow implementation of GAN, WGAN and WGAN with gradient penalty.

uniparc_modeling

vabene

A Python library for automatically making valid molecular graphs.

vamo

Variational Autoencoder for Materials Optimization

vina

AutoDock Vina

vue2vis

A Vuejs 2 adapter for Visjs

wsabi2

A second version of the wsabi iPad app for biometric device control over Web Services.

xgm

Software tool to create executable rxncon models from SBML-CellDesigner Maps

xtb

Semiempirical Extended Tight-Binding Program Package

xtb-python

Python API for the extended tight binding program package

xyz2mol

Converts an xyz file to an RDKit mol object

yaehmop

Yet Another extended Hueckel Molecular Orbital Package

yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

ysi-fragment-prediction

A set of codes used to perform the regressions and generate figures for the unified YSI database

ysis_for_prediction

Updated csv of experimentally-determined YSIs at Yale University by the Pfefferle group

ysi_qsar_energy_fuels

Source files for doi: 10.1021/acs.energyfuels.7b00616

zero-rk

Zero-order Reaction Kinetics (Zero-RK) is a software package that simulates chemically reacting systems in a computationally efficient manner.