Explore @jensengroup Open Source projects

Jensen Group (@jensengroup)

jensengroup

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Global Org. Rank 18,631 (Top 6 %)
Registered about 12 years ago
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Python
66.0 %

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TeX
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Shell
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HTML
2.0 %

JavaScript
2.0 %

Fortran
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Location 🇩🇰 Denmark
Country Total Rank 208
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Fortran
21

Python
26

HTML
29

TeX
31

Jupyter Notebook
53

Shell
183

C++
321

JavaScript
1,101

propka

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

xyz2mol

Converts an xyz file to an RDKit mol object

molcalc

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

GB_GA

Graph-based genetic algorithm

GB-GM

Graph-based generative model

protonator

Quick and dirty protonation

Jupyter Notebook

fragbuilder

fragbuilder is a tool to create, setup and analyze QM calculations on peptides.

atom_mapper

Atom order in one molecule is made to match that in another

RegioSQM

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

compute_pka

Computes apparent pKa values from QM dat

FP_RF_XAI

Jupyter Notebook

molstat

Molecular Statistics

take_elementary_step

propka-3.0

PROPKA predicts the pKa values of ionizable groups in proteins based in the 3D structure.

mol_gen

Molecule generation and optimization

String-GA

String-based genetic algorithm

GA_ChemSpace_exploration

Jupyter Notebook

mbh_catalyst_ga

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

get_conformations

generate molecular conformations

RegioML

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

AutomatedReactionsMetaMD

RegioSQM20

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

ReactionDiscovery

dha_htvs

Jupyter Notebook

molget

Generates molecular coordinates from chemical name using Babel and Cactus

HeckQM

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

Jupyter Notebook

procs

A Protein Chemical Shift Predictor

smiles2coord

bash script to get coordinates from SMILES and Cactus.

TS_conf_search

Conformer search for transition states

molcalc-1.3

MolCalc version 1.3 (php)

db-enzymes

Database of reaction barriers in proteins with structures

statsig

Determination of statistical significance using composite errors

fragreact

Molecular reaction fragmentation scheme towards improving the accuracy of enthalpy calculation

MBH_CatalystDiscovery

Jupyter Notebook

procs15

DFT-based chemical shift predictor

SI_RegioSQM20

Jupyter Notebook

protonate

RMSD_PP_TS

Locate TS based on RMSD-PP method

optimized-protein-structures

Collection of optimized protein structures

CHSQM

Prediction of labile carbon hydrogens using semiempirical methods

xtb_gaussian

GED

Computes the graph edit distance between 2 graphs using RDKit and Networkx

rdkit_qm_utilities

prohxms

Simple Protein HXMS prediction frame work with BioPython.

find_heteroaromatic_rings

Python/RDKit script that finds unique heteroaromatic rings in a list of SMILES strings

db-regioselectivity

A database of compounds and their regioselective products

procs-phaistos

ProCS amide proton chemical shift predictor module for Phaistos

xyz2sdf

hydrogen-bond-correction-f3

Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

camshift-phaistos

PHAISTOS module containing an implementation of the CamShift chemical shift predictor

GA_schrock

Genetic algorithm for evolution of the Schrock catalyst.