jnwei-zz / neural_reaction_fingerprintLinks
☆51Updated 7 years ago
Alternatives and similar repositories for neural_reaction_fingerprint
Users that are interested in neural_reaction_fingerprint are comparing it to the libraries listed below
Sorting:
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Code repo for optimizing distributions of molecules.☆127Updated 6 years ago
- ☆49Updated 7 years ago
- ☆114Updated 7 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 8 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Updated 6 years ago
- Retrosynthesis planner☆59Updated 4 years ago
- Molecular AutoEncoder in PyTorch☆90Updated 5 years ago
- ☆50Updated last year
- Graph-based genetic algorithm☆88Updated 4 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆45Updated last year
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Updated 6 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Conda build recipe for the rdkit☆50Updated 3 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- A simple web GUI for DeepChem☆61Updated last year
- Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne☆34Updated 8 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- ☆31Updated 7 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆152Updated 6 years ago
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Updated 7 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆83Updated last year
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Updated 6 years ago
- ☆63Updated 6 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years ago
- Graph-based generative model☆25Updated 6 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago