jfjoung / mechanism_prediction
☆21Updated 8 months ago
Alternatives and similar repositories for mechanism_prediction:
Users that are interested in mechanism_prediction are comparing it to the libraries listed below
- Precise reaction atom-to-atom mapping with LocalMapper☆33Updated 10 months ago
- ☆31Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆32Updated 2 years ago
- ☆55Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆26Updated 11 months ago
- ☆56Updated 2 years ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆38Updated 3 weeks ago
- 3D_Molecular_Generation☆85Updated 4 months ago
- ☆69Updated 10 months ago
- ☆73Updated last year
- graph generative model for molecule☆39Updated 5 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 7 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- Contains results and data from Augmented Transformer article☆37Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 3 months ago
- ☆24Updated 2 years ago
- ☆40Updated 2 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆41Updated 9 months ago
- ☆95Updated last year
- ☆50Updated last year
- ☆17Updated 3 months ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆31Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆49Updated 2 weeks ago
- ☆20Updated last year
- ☆18Updated last month