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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-db2

GNN models and Datasets for Halogen BDEs

cascade

CAlculation of NMR using Deep LEarning

censo

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

csucheminformatics

dbstep

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

fullmonte

Automated Monte Carlo Conformational Searching with Python

goodvibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

kinisot

Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

ml_for_chem

molcomplex

paton_group_workflows

Python Code, shell scripts, templates, submission scripts and compchem specific workflows for use in the Paton Lab

pydftd3

Python version of Grimme's D3-dispersion correction for Gaussian input/output

pyqrc

Quick Reaction Coordinate using Python

rss

Radical Stability Score

si-hammett-computational-data

Supporting Information for "Bottom-up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters"