jidushanbojue Goto Github PK

alphafold

Open source code for AlphaFold.

deepreac

diffdock-pp

Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)

dockstream-master

DockStream component for Protac-invent

dockstream-tc

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design for PROTAC Ternary Complex

drumlr

equidock_public

EquiDock: geometric deep learning for fast rigid 3D protein-protein docking

faerun-python

A python module for generating interactive views of chemical spaces.

git-tutorial

git_project

github-hosts

本项目定时更新GitHub最新hosts，解决GitHub图片无法显示，加速GitHub网页浏览。

glow-pytorch

Simple, extendable, easy to understand Glow implementation in PyTorch

graph-bert

Source code of Graph-Bert

graph-nvp

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

graphaf

graphrxn

GraphRXN

handson-ml2

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

idd-papers-fragrl

Repo for fragrl code for publication

knime_tutorial

megadock

An ultra-high-performance protein-protein docking for heterogeneous supercomputers

molscore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

nbx

This repository contains the NbX models for the re-ranking of nanobody–antigen binding poses.

prosettac

protac-invent

A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data

protacability

protacable

PROTACable is an end-to-end in-silico design toolkit for novel PROTACs

pytorch-glow

Pytorch Implementation of OpenAI's GLOW

reactioninvent

ReactionInvent

reinvent4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

reinvent_hitgen