zhangshd
The Hong Kong University of Science and Technology, Guangzhou / major in Sustainable Energy and Environment
The Hong Kong University of Science and Technology, GuangzhouChina
Pinned Repositories
2019-nCov
research the 2019-nCov and design the inhibitors with AI
autodocktools-prepare-py3k
Python 3 fork for the preparation scripts contained in AutoDockTools
cif2lammps
For the conversion of crystal systems (as cifs) to LAMMPS inputs
ClasstableToIcal
Convert Classtable to iCal using Pything and Excel as data source
Complete-Striped-Smith-Waterman-Library
DeeplyTough
FlipbookApp
fluentQSAR
FreeEnergyLAMMPS
Examples demonstrating how to reproduce the results in the paper.
zhangshd's Repositories
zhangshd/fluentQSAR
zhangshd/2019-nCov
research the 2019-nCov and design the inhibitors with AI
zhangshd/autodocktools-prepare-py3k
Python 3 fork for the preparation scripts contained in AutoDockTools
zhangshd/cif2lammps
For the conversion of crystal systems (as cifs) to LAMMPS inputs
zhangshd/ClasstableToIcal
Convert Classtable to iCal using Pything and Excel as data source
zhangshd/Complete-Striped-Smith-Waterman-Library
zhangshd/DeeplyTough
zhangshd/FreeEnergyLAMMPS
Examples demonstrating how to reproduce the results in the paper.
zhangshd/geo-CGNN
zhangshd/hgraph2graph
Hierarchical Generation of Molecular Graphs using Structural Motifs
zhangshd/iclr19-graph2graph
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)
zhangshd/Img2Mol
zhangshd/kokkos
Kokkos C++ Performance Portability Programming EcoSystem: The Programming Model - Parallel Execution and Memory Abstraction
zhangshd/lammps
Public development project of the LAMMPS MD software package
zhangshd/lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
zhangshd/mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
zhangshd/MOFSNN
A model to predict mutiple stability labels for MOFs.
zhangshd/MOFTransformer
Universal Transfer Learning for MOF
zhangshd/RAscore
Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
zhangshd/RASPA2
Classical molecular simulation code
zhangshd/rd_filters
A script to run structural alerts using the RDKit and ChEMBL
zhangshd/rdkit
The official sources for the RDKit library
zhangshd/smina
zhangshd/Supramolecular_VAE
zhangshd/SwitchyOmega
Manage and switch between multiple proxies quickly & easily.
zhangshd/test
zhangshd/test_ml
zhangshd/tobacco_3.0
zhangshd/Uni-MOF
zhangshd/zhangshd.github.io
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