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cluster-tanimotos

K-Centers clustering on tanimoto scores for overlap of ligands (or anything else)

dci-msea

dleps

A Deep Learning based Efficacy Prediction System for drug discovery

emolfrag

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

fasmifra

Fast Assembly of SMILES Fragments

flappybird

基于Java基础类库编写的Flappy Bird

fragmentation_algorithm_paper

Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)

fragvae

Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules

molecule-vae

Generate Novel Molecules and Predict Their Chemical Properties by Varitional Autoencoder

mysql50

50道MySQL练习题，代码备份仓库

openff-fragmenter

Fragment molecules for quantum mechanics torsion scans

pygibbcamp

A Python implementation of causal inference of pathways using Gibbs sample approach

pyrwr

Python Implementation for Random Walk with Restart (RWR)

rdkit

The official sources for the RDKit library

rdkit-mcs-code

repvgg

RepVGG: Making VGG-style ConvNets Great Again