Goodman Lab

DP5

Python workflow for DP5 and DP4 analysis of organic molecules

CONFPASS

Conformer Prioritizations & Analysis for DFT reoptimisations

InChiMarkush

A tool to deconstruct MarkInChi codes. It only understands a small subset of a draft of a MarkInChI syntax, and does not make use of the pseudo-element facility (Zz) of InChI v1.06

Script_im

Scripts for computational investigations of large and flexible chemical systems based on the conformation labelling system, ONIOM calculations in Python 3

ames_interpretability

Uncertainty aware and explainable Bayesian neural network for prediction of Ames mutagenicity

CSearch_alignmol

Processing macromodel output file with alignmol function from RDkit

DART-project

Diamond-Energy-II

Diamond-Energy-III

Diamond_energy

DP4-AI

Goodman-lab

Overview

InChiQRCodes

A website which converts an InChI key for a chemical into a QR code which directs to its relevant PubChem page

Knowledge_transfer_with_Tanimoto_similarity

Code for the paper - Quantifying applicability domain transferability using Tanimoto similarity: a toxicological perspective

MIE_atlas

Modelling pipeline for predicting molecular initiating events

TwoBondChem

VRAI-selectivity

Codes from VRAI-selectivity: calculation of selectivity beyond transition state theory publication [S. Lee and J. M. Goodman, Org. Biomol. Chem., 2021, 19, 3940-3947]