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dlscore

DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity

gaustoxyz

This script would convert the gaussian output file to xyz

gempro

genedisco

GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.

genhub

Explore eukaryotic genome composition and organization with iLoci

graph-neural-networks

Graph Neural Networks for Quantum Chemistry

grove

Quantum algorithms built using pyQuil

hello-world

new repository

isocket

isocket web applicaton

keras

Deep Learning library for Python. Runs on TensorFlow, Theano, or CNTK.

kineticlearning

Learning Kinetic Models from Time Series Proteomics and Metabolomics Data

lipocyc

ml_uvvis

mmtf-workshop-2018

Structural Bioinformatics Training Workshop & Hackathon 2018

modelseeddatabase

This repository contains the definitive copy of the biochemistry and metadata used to construct models using the ModelSEED/ProbAnno approach

molecular-design-toolkit

Notebook-integrated tools for molecular simulation and visualization

molesplit

This project is used to disassembly of molecular structure for Group Contribution Method.

mouse_lipids

noreg

nwchem

NWChem: Open Source High-Performance Computational Chemistry

openbabel

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

openfermion

The electronic structure package for quantum computers.

os_quantum_software

Curated list of open-source quantum software projects.

ostreoccus_cent_simulation

ota_jgicyc

Ostreococcus tauri from JGI database

otacyc

Ostreococcus tauri

otauri-centm_withreg

otauri_model

pf-gnn_pli

proteinnet

Standardized data set for machine learning of protein structure