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mcmg

MCMG_V1

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

molscribe

Robust Molecular Structure Recognition with Image-to-Graph Generation

opemm_tutorial

openbiochem

openmm_script

opennmt-py

Open Source Neural Machine Translation in PyTorch

opennmt-tutorial

Neural Machine Translation (NMT) tutorial. Data preprocessing, model training, evaluation, and deployment.

parkvfinder

parKVFinder: thread-level parallel KVFinder

pocket2mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

rascore

Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

relation

rxnscribe

A Sequence Generation Model for Reaction Diagram Parsing

secse

Systemic Evolutionary Chemical Space Exploration for Drug Discovery

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

solubility

An implementation of Delaney's ESOL method using the RDKit

substrate-scope-plot

SAR可视化

syntalinker

Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

termius-cracked

Termius Pro

test

torchdrug

A powerful and flexible machine learning platform for drug discovery

transform-molecules

vina-gpu

A heterogeneous OpenCL implementation of AutoDock Vina

vue-element-admin

:tada: A magical vue admin https://panjiachen.github.io/vue-element-admin

watvina

implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking

you-get

:arrow_double_down: Dumb downloader that scrapes the web