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Jensen Group

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

110 followers
University of Copenhagen
http://molecularmodelingbasics.blogspot.dk/p/jan-jensens-cv.html

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xyz2mol xyz2mol Public

Converts an xyz file to an RDKit mol object

Python 237 68
propka propka Public

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

Python 236 58
molcalc molcalc Public

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

HTML 81 21
GB_GA GB_GA Public

Graph-based genetic algorithm

Python 77 30
GB-GM GB-GM Public

Graph-based generative model

Python 22 4
protonator protonator Public

Quick and dirty protonation

Jupyter Notebook 16

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Showing 10 of 73 repositories

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

Python 8 MIT 2 0 1 Updated May 1, 2024
xyz2mol Public
Converts an xyz file to an RDKit mol object

Python 237 MIT 68 7 6 Updated Mar 26, 2024
genetic_algorithm_for_nitrogen_fixation Public
Genetic algorithm for evolution of Mo based catalysts for nitrogen fixation

Python 0 MIT 0 0 0 Updated Mar 18, 2024
pKalculator Public

Python 1 MIT 0 0 0 Updated Mar 17, 2024
tmcat-design Public
Code for the paper "Beyond Predefined Ligand Libraries: A Genetic Algorithm Approach for De Novo Discovery of Catalysts for the Suzuki Coupling Reactions"

Python 3 0 0 0 Updated Feb 26, 2024
ESNUEL Public
Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities

Jupyter Notebook 10 MIT 0 1 0 Updated Feb 19, 2024
propka Public
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

Python 236 LGPL-2.1 58 22 0 Updated Feb 19, 2024
MBH_CatalystDiscovery Public

Jupyter Notebook 3 MIT 0 0 0 Updated Sep 1, 2023
pharmaFPs Public

Jupyter Notebook 0 MIT 0 0 0 Updated Sep 1, 2023
RegioSQM Public
See http://dx.doi.org/10.1039/C7SC04156J for more details

Python 9 MIT 6 0 0 Updated Aug 28, 2023

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