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chemixnet

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

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

deepchemstable

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

deepdta

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

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