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alfabet-models

Repository to host binary data files for alfabet models

alphafold

Open source code for AlphaFold.

aqme

Automated Quantum Mechanical Environments (AQME): The code is an ensemble of automated QM workflows, including: 1) RDKit- and CREST-based conformer generator and ready-to-submit QM input files starting from individual files or databases, 2) post-processing of QM output files to fix extra imaginary frequencies, unfinished jobs and error terminations, 3) generation of xTB, DFT and RDKit descriptors in json and csv files, 4) and other useful workflows!

bde

utilities for calculating bond dissociation energies

bde-db2

GNN models and Datasets for Halogen BDEs

cascade

CAlculation of NMR using Deep LEarning

chem571a_2019

Class notes, homework assignments and information for CHEM 571A Quantum Chemistry

cheminformatics

codingcamp

csucheminformatics

db-regioselectivity

A database of compounds and their regioselective products

dbtoml

DBcg: Conformer generator (.com files for Gaussian) starting from smiles or sdf databases. Also, the code reoptimizes output files with imaginary frequencies and failed optimization jobs.

gcnn_keras

Graph convolution with tf.keras

hrc

Materials for tutorial at HRC Conference

learning-git

lsfml

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

minisci

Identifying opportunities for late-stage C-H alkylation with in silico reaction screening and high-throughput experimentation

molcomplex

nfp

Keras layers for end-to-end learning on molecular structure.

programmingprojects

Summer Programming projects

pyqrc

Quick Reaction Coordinate using Python

rlmolecule

A reinforcement learning library for material and molecule optimization

rspgrp_summit

A collection of submission scripts and other automation tools for use on the Summit HPC cluster by members of the Paton group

spin_gnn

Code for building a graph neural network to predict atom spin

tensorflow-deep-learning

All course materials for the Zero to Mastery Deep Learning with TensorFlow course.

tmcs-2019

TMCS 2019 software training course

travis

Cheminformatics Meeting Travis Set Up

xtb-python

Python API for the extended tight binding program package