rnepal2 / Solubility-Prediction-with-Graph-Neural-NetworksLinks
GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
☆45Updated 6 months ago
Alternatives and similar repositories for Solubility-Prediction-with-Graph-Neural-Networks
Users that are interested in Solubility-Prediction-with-Graph-Neural-Networks are comparing it to the libraries listed below
Sorting:
- Diffusion-based molecule conformer generation☆44Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- ☆39Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- ☆27Updated last year
- GraphRXN☆30Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 4 months ago
- ☆77Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆64Updated last year
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Updated 4 years ago
- ☆49Updated 8 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- ☆47Updated 5 years ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 2 years ago
- source code for deppHop☆36Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- A simple molecule fragmentation method.☆40Updated 2 years ago
- An implementation of Delaney's ESOL method using the RDKit☆61Updated 7 years ago