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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.

melloddy-tuner

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

openbiomed

patentnetml

potency-envelope

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

test

virtual-screening-validation

A collection of virtual screening benchmarking

waves-core

WAVES is a reusable web application dedicated to bioinformatic tool integration