BW.Yue's repositories
2022AI4SciChem01
from long
ai-deadlines
:alarm_clock: AI conference deadline countdowns
AI-Rex
An integrated framework for chemical reaction feasibility prediction. This is a structured solution for one of the Chemistry Challenges of ai4science hackathon (https://ai4science.io/).
AttentiveFP
分子性质
bidd-molmap
MolMap: An Efficient Convolutional Neural Network Based Molecular Deep Learning Tool
Cheminformatics
base Cheminformatics based project that aims to assess the diversity of the known inhibitors of SarsCov-2 proteases taken from COVID Moonshot project.
dgl
Python package built to ease deep learning on graph, on top of existing DL frameworks.
dgl-lifesci
Python package for graph neural networks in chemistry and biology
Drug3D-Net
A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry
EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
Essay_For_Molecular_Generation
This repo have a tendency to provide the newest paper about molecular generation or evolution, it will also be convenient for everyone to get info about Drug Discovery).
magic-material
An integrated framework for materials property prediction and inverse design. This is a structured solution for one of the Physical Science Challenges of ai4science hackathon (https://ai4science.io/).
mdgbs
Molecular docking with Gaussian Boson Sampling(reproduction)
MolEV
A repo for Molecular Evolution and DTI prediction
moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
ord-data
Official data repository for the Open Reaction Database
RAscore
bio Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
rdkit-bio
The official sources for the RDKit library
rexgen_direct
Template-free prediction of organic reaction outcomes
Schrodinger-Script
Some scripts to run Schrödinger jobs on HPC or localhost.
scscore
生物可到达
syba
Synthetic Bayesian Classification(生物可到达2
synthesis
transformer smiles
v2ray-core
A platform for building proxies to bypass network restrictions.