@jensengroup

Jensen Group

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

  • Converts and xyz file to an RDKit mol object

    Python 1 1 MIT Updated Jul 17, 2018
  • Database of reaction barriers in proteins with structures

    Python 1 1 Updated Jul 16, 2018
  • Molecular reaction fragmentation scheme towards improving the accuracy of enthalpy calculation

    Python 1 MIT Updated Jul 16, 2018
  • Python 3 MIT Updated Jun 25, 2018
  • Molecular Statistics

    TeX 2 Updated May 8, 2018
  • A database of compounds and their regioselective products

    TeX 1 MIT Updated Mar 28, 2018
  • PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

    Python 35 19 LGPL-2.1 Updated Mar 20, 2018
  • MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

    JavaScript 30 5 Updated Mar 11, 2018
  • Determination of statistical significance using composite errors

    Python 2 2 MIT Updated Mar 7, 2018
  • Guide for new users on the local cluster

    TeX 4 Updated Mar 1, 2018
  • generate molecular conformations

    Python 1 MIT Updated Feb 17, 2018
  • Python 5 2 MIT Updated Feb 13, 2018
  • Web user-interface for RegioSQM

    CSS Updated Feb 13, 2018
  • Python 1 MIT Updated Dec 16, 2017
  • Conformer search for transition states

    Python 1 MIT Updated Dec 3, 2017
  • Atom order in one molecule is made to match that in another

    Python 2 MIT Updated Nov 12, 2017
  • Prediction of labile carbon hydrogens using semiempirical methods

    Python 1 MIT Updated Aug 16, 2017
  • Python/RDKit script that finds unique heteroaromatic rings in a list of SMILES strings

    Python MIT Updated May 22, 2017
  • Computes apparent pKa values from QM dat

    Python 4 1 MIT Updated May 13, 2017
  • Generates molecular coordinates from chemical name using Babel and Cactus

    Shell 4 4 MIT Updated Aug 31, 2016
  • Python 2 BSD-3-Clause Updated Jun 29, 2016
  • bash script to get coordinates from SMILES and Cactus.

    Shell 2 1 MIT Updated May 18, 2016
  • DFT-based chemical shift predictor

    C++ 1 GPL-3.0 Updated Apr 7, 2016
  • Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

    Fortran 1 1 GPL-2.0 Updated Dec 30, 2014
  • fragbuilder is a tool to create, setup and analyze QM calculations on peptides.

    Python 7 6 Updated Oct 30, 2014
  • Simple Protein HXMS prediction frame work with BioPython.

    Python 1 BSD-2-Clause Updated Aug 12, 2014
  • Collection of optimized protein structures

    2 Updated Apr 5, 2014
  • MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties.

    JavaScript 5 Updated Nov 23, 2013
  • GPL-2.0 Updated Oct 24, 2013
  • PROPKA predicts the pKa values of ionizable groups in proteins based in the 3D structure.

    Fortran Updated Oct 18, 2013