Pinned Repositories
ACSESS
ACSESS is the Algorithm for Chemical Space Exploration with Stochastic Search, which is developed by Dr. Aaron M. Virshup in Beratan Group.
BBB-score
A script using RDKit to reproduce the BBB score reported by Gupta.
DLFG
Deep Learning Fragment Generator
DP4
This notebook reproduces the calculation of the DP4 proposed by Goodman group (DOI:10.1021/ja105035r)
QBMG
QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network
qvina2
a python script to use qvina2 as docking engine to run virtual screening against a database in MDL sdf format
rdkit-scripts
A collection of cheminformatics scripts that use rdkit
vapor-pressure
Vapor pressure prediction using Keras
virtual-screening-validation
A collection of virtual screening benchmarking
xtb-scan
torsion scan at DFT//xTB-GNF2 theory level with xTB, ORCA and Gaussian
gkxiao's Repositories
gkxiao/gigist
GPU Implementation of GIST
gkxiao/BBB-score
A script using RDKit to reproduce the BBB score reported by Gupta.
gkxiao/Template_CoMFA
gkxiao/deep-learning-case-study
some case studies by using docking, pharmacophore or shape technology
gkxiao/Fragmenstein
Scaffold hopping between bound compounds by stitching them together like a reanimated corpse.
gkxiao/mmic_autodock
MMIC for molecular docking with AutoDock Vina
gkxiao/virtualflow
A demo material for virtual-flow
gkxiao/scscore
gkxiao/aws-plugin-for-slurm
A sample integration of AWS services with SLURM
gkxiao/GB-GA
Graph-based genetic algorithm
gkxiao/forcebalance
Systematic force field optimization.
gkxiao/tddft_psicon2020
TDDFT tutorial at PsiCon2020
gkxiao/qvina2
a python script to use qvina2 as docking engine to run virtual screening against a database in MDL sdf format
gkxiao/tinker2gaussian
Convert tinker arc file to gaussian input file
gkxiao/mmpbsa_from_openmm
example demonstrating a free energy estimation starting from OFF and OpenMM
gkxiao/DP4-AI
Python workflow for DP4 analysis of organic molecules
gkxiao/SMILESMerge
gkxiao/jupyter-notebook-in-cloudam
如何在Cloudam上建立Jupyter Notebookhow to set up a jupter notebook in the cloudam
gkxiao/off-ffcompare
Compare molecular structures after energy minimization in various force fields.
gkxiao/xtb-gaussian
A wrapper to run xtb inside Gaussian.
gkxiao/mmpbsa_scripts
gkxiao/COVID19_GIST_HSA
The Solvation Mapping on COVID19 related Protein Targets
gkxiao/CROCK
A very simple clone for Gaussian superimposition (ROCS-like)
gkxiao/pdbfixer
PDBFixer fixes problems in PDB files
gkxiao/psikit
psi4+RDKit
gkxiao/pmapper
3D pharmacophore signatures and fingerprints
gkxiao/protac
publication and patent about protac technology
gkxiao/QC_Tools
This small repository provides functionality for calculating the charge transfer integrals between two molecules.
gkxiao/hdac6-chenyadong-3d-qsar
the data set from Yadong(2019)
gkxiao/GENTRL
Generative Tensorial Reinforcement Learning (GENTRL) model