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abfe_workflow

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

chemixnet

Official Repository for CheMixNet: Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations

chemprop

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

convolutionalgraphmodel

Convolutional graph model for predicting molecular properties from molecular graph

datacastle-drug-competition-1th-place

DataCastle 基于人工智能的分子药物筛选 冠军

deep-molecular-optimization

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

deepchemstable

DeepChemStable: chemical stability prediction using attention-based graph convolution network

deepdta

deepppiscore

ensemble

ign

InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictions

inception-v4

Inception-v4, Inception - Resnet-v1 and v2 Architectures in Keras

interactiongraphnet

InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Prediction and Large-scale Structure-based Virtual Screening

kekulescope

Code for KekuleScope

keras-gcn

Keras implementation of Graph Convolutional Networks

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

metalprognet

neural-fingerprint

Convolutional nets which can take molecular graphs of arbitrary size as input.

neural-fingerprint-in-gnn

Convolutional nets which can take molecular graphs of arbitrary size as input.

nl_docking_benchmark

How Good Are Current Docking Programs at Nucleic acids-ligand Docking? a Comprehensive Evaluation

shiarthur03

smiles-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

smiles2vec

Proof of the concept implementation of smiles2vec paper

superatomiccharge

Out-of-the-box Deep Learning Prediction of Atomic Partial Charges by Graph Representation and Transfer Learning