Pinned Repositories
3D-DenseNet-ChemShift
cool-walking
CSpred
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.
H2Combustion_AL
int2cart
Building more accurate protein structures from backbone torsion angles
LP-PDBBind
MCSCE
Monte Carlo Side Chain Entropy package for generating side chain packing for fixed protein backbone
MLHessian-TSopt
NewtonNet
A Newtonian message passing network for deep learning of interatomic potentials and forces
X-EISD
X-EISD – Extended Experimental Inferential Structure Determination
THGLab's Repositories
THGLab/NewtonNet
A Newtonian message passing network for deep learning of interatomic potentials and forces
THGLab/LP-PDBBind
THGLab/CSpred
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.
THGLab/int2cart
Building more accurate protein structures from backbone torsion angles
THGLab/PDBBind-Opt
Workflow to clean up and fix structural problems in protein-ligand binding datasets
THGLab/MLHessian-TSopt
THGLab/3D-DenseNet-ChemShift
THGLab/iShiftML
Predicting CCSD(T)/CBS level chemical shieldings for H/C/N/O using wB97X-V/pcSseg-1 level DFT calculations
THGLab/MCSCE
Monte Carlo Side Chain Entropy package for generating side chain packing for fixed protein backbone
THGLab/H2Combustion_AL
THGLab/H2COMBUSTION_DATA
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 channel 12 has two spin states doublet and quartet states assigned as d and q. Resultant minimum energy path for reaction 12 by choosing minimum energy between the two states is also provided with using name 12.
THGLab/Pseudopotential
THGLab/ptm_sc
THGLab/Useful_scripts
THGLab/X-EISD
X-EISD – Extended Experimental Inferential Structure Determination
THGLab/cool-walking
THGLab/DynamICE
A generative-reinforcement model (RL-GRNN) to generate new IDP conformer ensembles biased towards experimental data.
THGLab/X-EISDv2
Generalized, modular, and faster version of X-EISD: Extended Experimental Inferential Structure Determination
THGLab/cubedipole
A code to calculate the bond dipole moment.
THGLab/H2Combustion_BO-POL
Wiberg/Mayer Bond Indices and Polarizabilities for the Hydrogen Combustion Dataset IRC's
THGLab/M-X--H2O-6-8
THGLab/mbucb-tinker
THGLab/PiContact
THGLab/sidechainnet
An all-atom protein structure dataset for machine learning.
THGLab/SmileyLlama