Skip to content

@THGLab THGLab

Change the repository type filter

All

    Repositories list

    27 repositories

    • CMM_Data

      Public
      Electronic structure data used in parameterizing the Completely Multipolar Model of molecular interactions
      Creative Commons Zero v1.0 Universal
      •0•0•0•0•Updated Aug 15, 2025Aug 15, 2025

    • LP-PDBBind

      Public
      Jupyter Notebook
      •
      Other
      •5•50•3•0•Updated Jul 13, 2025Jul 13, 2025

    • IDPForge

      Public
      Disordered protein ensemble prediction
      Python
      •
      Other
      •2•9•2•0•Updated Jul 3, 2025Jul 3, 2025

    • NewtonNet

      Public
      A Newtonian message passing network for deep learning of interatomic potentials and forces
      Python
      •
      Other
      •16•44•4•0•Updated Jun 12, 2025Jun 12, 2025

    • DynamICE

      Public
      A generative-reinforcement model (RL-GRNN) to generate new IDP conformer ensembles biased towards experimental data.
      Python
      •
      Other
      •0•1•0•0•Updated Jun 10, 2025Jun 10, 2025

    • MCSCE

      Public
      Monte Carlo Side Chain Entropy package for generating side chain packing for fixed protein backbone
      Python
      •
      Other
      •2•4•2•1•Updated Jun 10, 2025Jun 10, 2025

    • iShiftML

      Public
      Predicting CCSD(T)/CBS level chemical shieldings for H/C/N/O using wB97X-V/pcSseg-1 level DFT calculations
      Python
      •
      Other
      •1•4•1•0•Updated Jun 10, 2025Jun 10, 2025

    • X-EISDv2

      Public
      Generalized, modular, and faster version of X-EISD: Extended Experimental Inferential Structure Determination
      Python
      •
      Other
      •1•0•1•1•Updated Jun 10, 2025Jun 10, 2025

    • X-EISD

      Public
      X-EISD – Extended Experimental Inferential Structure Determination
      Python
      •
      Other
      •2•3•0•0•Updated Jun 10, 2025Jun 10, 2025

    • 3D-DenseNet-ChemShift

      Public
      Python
      •
      Other
      •2•3•0•0•Updated Jun 10, 2025Jun 10, 2025

    • SynLlama

      Public
      Code Space of SynLlama
      Python
      •
      Other
      •2•22•0•0•Updated Jun 10, 2025Jun 10, 2025

    • CSpred

      Public
      UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine learning module that makes predictions from features extracted from the 3D structures of the proteins.
      Jupyter Notebook
      •
      Other
      •8•21•7•3•Updated Jun 10, 2025Jun 10, 2025

    • HiQBind

      Public
      Workflow to clean up and fix structural problems in protein-ligand binding datasets
      Jupyter Notebook
      •
      MIT License
      •8•53•2•1•Updated May 7, 2025May 7, 2025

    • int2cart

      Public
      Building more accurate protein structures from backbone torsion angles
      Python
      •
      MIT License
      •5•14•1•0•Updated Mar 21, 2025Mar 21, 2025

    • H2Combustion_BO-POL

      Public
      Wiberg/Mayer Bond Indices and Polarizabilities for the Hydrogen Combustion Dataset IRC's
      Jupyter Notebook
      •0•0•0•0•Updated Aug 26, 2024Aug 26, 2024

    • MLHessian-TSopt

      Public
      Jupyter Notebook
      •
      MIT License
      •3•17•0•0•Updated Jul 29, 2024Jul 29, 2024

    • ptm_sc

      Public
      Jupyter Notebook
      •
      MIT License
      •0•5•0•0•Updated Apr 22, 2024Apr 22, 2024

    • PiContact

      Public
      GNU General Public License v3.0
      •0•0•0•0•Updated Oct 15, 2023Oct 15, 2023

    • H2Combustion_AL

      Public
      Python
      •
      MIT License
      •0•3•2•0•Updated Sep 25, 2023Sep 25, 2023

    • Pseudopotential

      Public
      0•2•0•0•Updated Aug 23, 2023Aug 23, 2023

    • mbucb-tinker

      Public
      Fortran
      •0•0•0•0•Updated Jul 10, 2022Jul 10, 2022

    • sidechainnet

      Public
      An all-atom protein structure dataset for machine learning.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •37•0•0•0•Updated May 11, 2022May 11, 2022

    • M-X--H2O-6-8

      Public
      0•0•0•0•Updated Nov 2, 2021Nov 2, 2021

    • cubedipole

      Public
      A code to calculate the bond dipole moment.
      0•0•0•0•Updated Sep 17, 2021Sep 17, 2021

    • H2COMBUSTION_DATA

      Public
      DFT data for the hydrogen combustion reaction obtained at the level of wB97X-V/cc-pVTZ level. The data consists of energies and atomic force vectors of all 19 reaction channels involved in the combustion reaction. For reaction channel 6 two spin state calculations performed triplet and singlet states, named as 06a and 06b. Similarly, reaction ch…
      Python
      •0•2•1•0•Updated Sep 7, 2021Sep 7, 2021

    • Useful_scripts

      Public
      Python
      •0•2•0•0•Updated Sep 6, 2021Sep 6, 2021

    • cool-walking

      Public
      Python
      •0•1•0•0•Updated Nov 19, 2019Nov 19, 2019