Chemoinformatics / InnerOuterRNNLinks
Inner- and Outer Recursive Neural Networks for Chemoinformatics
☆32Updated 4 years ago
Alternatives and similar repositories for InnerOuterRNN
Users that are interested in InnerOuterRNN are comparing it to the libraries listed below
Sorting:
- ☆49Updated 8 years ago
- ☆113Updated 7 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆48Updated 4 years ago
- Graph-based genetic algorithm☆94Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Novel molecules from a reference shape!☆82Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- ☆67Updated 5 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Updated last year
- ☆111Updated 5 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Template-free prediction of organic reaction outcomes☆161Updated 6 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆76Updated 3 years ago
- Code repo for optimizing distributions of molecules.☆129Updated 6 years ago
- ☆77Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- An implementation of Delaney's ESOL method using the RDKit☆62Updated 7 years ago
- Using neural networks for enhanced sampling in computational biophysics☆16Updated 8 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- Proof of the concept implementation of smiles2vec paper☆32Updated 6 years ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- 2018 RDKit UGM☆14Updated 7 years ago
- Graph-based generative model☆26Updated 2 weeks ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago