Skip to content

@THGLab THGLab

Change the repository type filter

All

    Repositories list

    32 repositories

    • NewtonNet

      Public
      A Newtonian message passing network for deep learning of interatomic potentials and forces
      Python
      •
      Other
      •15•45•4•0•Updated Feb 25, 2026Feb 25, 2026

    • IDPForge

      Public
      Disordered protein ensemble prediction
      Python
      •
      Other
      •3•12•2•0•Updated Feb 19, 2026Feb 19, 2026

    • SmileyLlama

      Public
      Modifying Large Language Models for Directed Chemical Space Exploration
      Jupyter Notebook
      •
      Other
      •0•5•0•1•Updated Feb 14, 2026Feb 14, 2026

    • TMC-Llama

      Public
      Demonstration notebooks for TMC-Llama paper
      Jupyter Notebook
      •
      Other
      •0•1•0•0•Updated Feb 11, 2026Feb 11, 2026

    • UCBbind

      Public
      Python
      •
      Other
      •0•1•0•0•Updated Feb 7, 2026Feb 7, 2026

    • iMiner

      Public
      Inhibitor Mining protocol (iMiner) including Consensus Docking and MD Analysis
      Python
      •
      Other
      •0•3•0•1•Updated Dec 25, 2025Dec 25, 2025

    • SynLlama

      Public
      Code Space of SynLlama
      Python
      •
      Other
      •5•45•0•0•Updated Dec 16, 2025Dec 16, 2025

    • HiQBind

      Public
      Workflow to clean up and fix structural problems in protein-ligand binding datasets
      Jupyter Notebook
      •
      MIT License
      •9•71•3•0•Updated Nov 10, 2025Nov 10, 2025

    • 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 Nov 6, 2025Nov 6, 2025

    • Q-Force_alanine_dipeptide_forcefields

      Public
      Q-Force generated molecule specific force fields for alanine dipeptide using the bonded only framework.
      0•0•0•0•Updated Oct 15, 2025Oct 15, 2025

    • LP-PDBBind

      Public
      Jupyter Notebook
      •
      Other
      •7•63•3•0•Updated Jul 13, 2025Jul 13, 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•7•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•6•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•1•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
      •3•3•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 …
      Jupyter Notebook
      •
      Other
      •10•24•7•3•Updated Jun 10, 2025Jun 10, 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•18•1•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
      •40•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 r…
      Python
      •0•2•1•0•Updated Sep 7, 2021Sep 7, 2021