debbiemarkslab / neural-fingerprint-theanoLinks
Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne
☆34Updated 8 years ago
Alternatives and similar repositories for neural-fingerprint-theano
Users that are interested in neural-fingerprint-theano are comparing it to the libraries listed below
Sorting:
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Updated 6 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 8 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Updated 5 years ago
- Conda build recipe for the rdkit☆50Updated 3 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- Recurrent Geometric Network in Pytorch☆28Updated 4 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Updated 5 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Similarity Ensemble Approach with deep learning substance fingerprints☆61Updated 8 years ago
- ☆49Updated 7 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- ☆31Updated 6 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 4 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆45Updated last year
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆153Updated 6 years ago
- ☆50Updated last year
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 7 years ago
- ☆28Updated 2 years ago
- ☆28Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆78Updated last year
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆24Updated last year
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 3 years ago
- Molecular-GAT☆21Updated 7 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6☆32Updated 3 years ago