zhangshd Goto Github PK

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.

geo-cgnn

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

iclr19-graph2graph

Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)

img2mol

kokkos

Kokkos C++ Performance Portability Programming EcoSystem: The Programming Model - Parallel Execution and Memory Abstraction

lammps

Public development project of the LAMMPS MD software package

lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

moftransformer

Universal Transfer Learning for MOF

rascore

Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning

raspa2

Classical molecular simulation code

rd_filters

A script to run structural alerts using the RDKit and ChEMBL

rdkit

The official sources for the RDKit library

scscore

smina

supramolecular_vae

switchyomega

Manage and switch between multiple proxies quickly & easily.

test

test_ml

tobacco_3.0

uni-mof