momeara / DeepSEA
Similarity Ensemble Approach with deep learning substance fingerprints
☆62Updated 8 years ago
Alternatives and similar repositories for DeepSEA:
Users that are interested in DeepSEA are comparing it to the libraries listed below
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Updated 6 years ago
- Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne☆34Updated 8 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 8 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- ☆49Updated 7 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- Molecular AutoEncoder in PyTorch☆90Updated 4 years ago
- ☆31Updated 6 years ago
- ☆63Updated 6 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- ☆61Updated 6 years ago
- Deep Generative Models for Drug Combination (Graph Set) Generation given Hierarchical Disease Network Embedding☆30Updated 2 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Updated 2 years ago
- Molecular-GAT☆21Updated 6 years ago
- Conda build recipe for the rdkit☆51Updated 3 years ago
- Computes a molecular graph for protein structures.☆58Updated this week
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆137Updated 6 years ago
- ☆81Updated last year
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆155Updated 8 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆146Updated 9 months ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 4 years ago
- Recurrent Geometric Network in Pytorch☆29Updated 4 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆150Updated 6 years ago
- machine learning, molecular descriptor☆113Updated 2 years ago
- PyTorch library of layers acting on protein representations☆118Updated 10 months ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- ☆50Updated 11 months ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago