Chemoinformatics / InnerOuterRNN
Inner- and Outer Recursive Neural Networks for Chemoinformatics
☆32Updated 3 years ago
Alternatives and similar repositories for InnerOuterRNN
Users that are interested in InnerOuterRNN are comparing it to the libraries listed below
Sorting:
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- ☆37Updated 4 years ago
- Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/☆23Updated 6 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- ☆73Updated last year
- Synthetic Bayesian Classification☆42Updated 4 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated last week
- Graph-based generative model☆23Updated 6 years ago
- Scaffold Network Generator☆7Updated 5 years ago
- ☆45Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Yet another ML method comparison☆17Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆27Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆66Updated 5 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆43Updated 3 years ago
- ☆56Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆72Updated 3 months ago
- The graph-convolutional neural network for pka prediction☆78Updated last year
- ☆49Updated 7 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆28Updated 6 years ago