Goodman Lab
Official GitHub for Prof. Jonathan Goodman's research group. Follow for new innovative computational chemistry software and updates of current releases.
Yusuf Hamied Department of Chemistry,University of Cambridge.
Pinned Repositories
ames_interpretability
Uncertainty aware and explainable Bayesian neural network for prediction of Ames mutagenicity
CONFPASS
Conformer Prioritizations & Analysis for DFT reoptimisations
CSearch_alignmol
Processing macromodel output file with alignmol function from RDkit
DART-project
Diamond-Energy-II
DP5
Python workflow for DP5 and DP4 analysis of organic molecules
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
Knowledge_transfer_with_Tanimoto_similarity
Code for the paper - Quantifying applicability domain transferability using Tanimoto similarity: a toxicological perspective
Script_im
Scripts for computational investigations of large and flexible chemical systems based on the conformation labelling system, ONIOM calculations in Python 3
TwoBondChem
Goodman Lab's Repositories
Goodman-lab/DP5
Python workflow for DP5 and DP4 analysis of organic molecules
Goodman-lab/CONFPASS
Conformer Prioritizations & Analysis for DFT reoptimisations
Goodman-lab/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
Goodman-lab/Script_im
Scripts for computational investigations of large and flexible chemical systems based on the conformation labelling system, ONIOM calculations in Python 3
Goodman-lab/ames_interpretability
Uncertainty aware and explainable Bayesian neural network for prediction of Ames mutagenicity
Goodman-lab/CSearch_alignmol
Processing macromodel output file with alignmol function from RDkit
Goodman-lab/DART-project
Goodman-lab/Diamond-Energy-II
Goodman-lab/Diamond-Energy-III
Goodman-lab/Diamond_energy
Goodman-lab/DP4-AI
Goodman-lab/Goodman-lab
Overview
Goodman-lab/InChiQRCodes
A website which converts an InChI key for a chemical into a QR code which directs to its relevant PubChem page
Goodman-lab/Knowledge_transfer_with_Tanimoto_similarity
Code for the paper - Quantifying applicability domain transferability using Tanimoto similarity: a toxicological perspective
Goodman-lab/MIE_atlas
Modelling pipeline for predicting molecular initiating events
Goodman-lab/TwoBondChem
Goodman-lab/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]