sjwdbl's repositories
degpred
A deep learning model to predict E3 binding sites (degrons) on protein substrates
expert_readed_books
2021年最新总结，推荐工程师合适读本，计算机科学，软件技术，创业，**类，数学类，人物传记书籍
gpusimilarity
A Cuda/Thrust implementation of fingerprint similarity searching
graph-nvp
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
GraphBP
Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
holoprot
Multi-Scale Representation Learning on Proteins (NeurIPS 2021)
LiGAN
Deep generative models of 3D grids for structure-based drug discovery
ligdream
Novel molecules from a reference shape!
masif
MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
MichelaNGLo
A web app to convert a PyMOL PSE file or PDB file to a easy to implement NGL.js view that can be implemented easily on any site
MolPredict
this is a express web site for ji
MolVS
Molecule Validation and Standardization
Neural-Network-Models-for-Chemistry
A collection of Nerual Network Models for chemistry
ngl
WebGL protein viewer
nglview
Jupyter widget to interactively view molecular structures and trajectories
OAReactDiff
An object-aware diffusion model for generating chemical reactions
PS-VAE
This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.
reacnetgenerator
an automatic reaction network generator for reactive molecular dynamics simulation
virtual-screening-validation
A collection of virtual screening benchmarking
waves-core
WAVES is a reusable web application dedicated to bioinformatic tool integration