GUR9000 / KerasNeuralFingerprint
Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size
☆24Updated 8 years ago
Alternatives and similar repositories for KerasNeuralFingerprint:
Users that are interested in KerasNeuralFingerprint 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
- Conda build recipe for the rdkit☆51Updated 3 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Similarity Ensemble Approach with deep learning substance fingerprints☆62Updated 8 years ago
- Inner- and Outer Recursive Neural Networks for Chemoinformatics☆32Updated 3 years ago
- CheTo - Chemical Topic Modeling☆32Updated 3 years ago
- ☆31Updated 6 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 4 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Molecular-GAT☆21Updated 6 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 3 years ago
- Model Evaluation Toolkit☆26Updated 5 years ago
- ☆49Updated 7 years ago
- ☆50Updated 10 months ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- Molecular AutoEncoder in PyTorch☆90Updated 4 years ago
- ☆51Updated 7 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆29Updated 5 years ago
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 years ago
- ☆28Updated 2 years ago
- Materials from the 2016 RDKit UGM☆39Updated 8 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆29Updated 6 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆29Updated 2 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆29Updated 6 years ago
- ☆16Updated 5 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago