Jensen Group

jensengroup

Jan H. Jensen Research Group of the Department of Chemistry, University of Copenhagen

University of Copenhagen

http://molecularmodelingbasics.blogspot.dk/p/jan-jensens-cv.html

Jensen Group's repositories

xyz2mol

Converts an xyz file to an RDKit mol object

Language:PythonMIT239 11 32

propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

Language:PythonLGPL-2.1238 18 104

molcalc

MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

Language:HTMLMIT82 8 43

GB_GA

Graph-based genetic algorithm

Language:PythonMIT79 80

protonator

Quick and dirty protonation

Language:Jupyter NotebookMIT16 40

ESNUEL

Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities

Language:Jupyter NotebookMIT10 1 1

RegioSQM

See http://dx.doi.org/10.1039/C7SC04156J for more details

Language:PythonMIT9 7 3

FP_RF_XAI

Language:Jupyter NotebookMIT8 50

mbh_catalyst_ga

Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm

Language:PythonMIT8 70

AutomatedReactionsMetaMD

Language:PythonMIT6 50

RegioML

RegioML predicts the regioselectivity of electrophilic aromatic substitution reactions using machine learning.

Language:PythonMIT6 2 2

UQ_validation_methods

Language:PythonMIT6 50

ReactionDiscovery

Language:Python5 50

RegioSQM20

RegioSQM20 predicts the regioselectivity of electrophilic aromatic substitution reactions in heteroaromatic systems.

Language:PythonMIT5 30

dha_htvs

Language:Jupyter NotebookMIT4 50

HeckQM

A QM-based workflow for determining the regioselectivity of palladium-catalyzed Heck reactions.

Language:Jupyter NotebookMIT4 20

MBH_CatalystDiscovery

Language:Jupyter NotebookMIT3 40

tmcat-design

Code for the paper "Beyond Predefined Ligand Libraries: A Genetic Algorithm Approach for De Novo Discovery of Catalysts for the Suzuki Coupling Reactions"

Language:Python3 10

xtb_gaussian

Language:PythonMIT3 5 1

SI_RegioSQM20

Language:Jupyter NotebookMIT2 3 1

GA_schrock

Genetic algorithm for evolution of the Schrock catalyst.

Language:PythonMIT1 10

pKalculator

Language:PythonMIT100

rdkit_qm_utilities

Language:PythonMIT1 50

elementary_step_om

Language:PythonMIT050

genetic_algorithm_for_nitrogen_fixation

Genetic algorithm for evolution of Mo based catalysts for nitrogen fixation

Language:PythonMIT000

pharmaFPs

Language:Jupyter NotebookMIT040

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

Language:PythonBSD-3-Clause010

substituent_insulater_screening

Language:PythonMIT050

TakeStep_MLFilter

Language:Jupyter Notebook050

tstools

Language:PythonMIT050