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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

enzymestab

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)

moleculartransformer

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

qcbiochem

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.