jfjoung / mechanism_prediction
☆19Updated 7 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☆31Updated 8 months ago
- ☆36Updated last month
- ☆53Updated last year
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated last year
- ☆56Updated last year
- ☆29Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆31Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆36Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- ☆26Updated 10 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆35Updated this week
- The graph-convolutional neural network for pka prediction☆73Updated last year
- ☆48Updated last year
- ☆54Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆23Updated 11 months ago
- ☆24Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆30Updated last year
- graph generative model for molecule☆39Updated 5 years ago
- The official repository of Uni-pKa☆43Updated 2 months ago
- Tools to train synthesis prediction models☆22Updated 8 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆68Updated 2 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 9 months ago
- ☆56Updated 11 months ago
- ☆18Updated 3 weeks ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated this week
- ☆48Updated last year
- ☆43Updated 3 weeks ago
- ☆17Updated 2 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 7 months ago