papercodekl / MolecularGET
☆13Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for MolecularGET
- ☆15Updated 2 years ago
- ☆24Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Molecule Optimization via Fragment-based Generative Models☆39Updated last year
- ☆18Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 10 months ago
- ☆26Updated 7 months ago
- A simple molecule fragmentation method.☆30Updated last year
- source code for deppHop☆33Updated 2 years ago
- ☆25Updated 4 years ago
- The implementation of Modof for Molecule Optimization☆27Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- ☆56Updated 8 months ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 months ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Code for Single-step Retrosynthesis model Retroprime☆35Updated 3 years ago
- graph generative model for molecule☆37Updated 4 years ago
- ☆52Updated last year
- ☆14Updated 3 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆22Updated 11 months ago
- Contains results and data from Augmented Transformer article☆34Updated 4 years ago
- ☆14Updated 7 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆18Updated last year
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- ☆26Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆31Updated 2 years ago
- ☆56Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year