Jamson-Zhong / Graph2EditsLinks
☆36Updated 2 years ago
Alternatives and similar repositories for Graph2Edits
Users that are interested in Graph2Edits are comparing it to the libraries listed below
Sorting:
- ☆31Updated last year
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Precise reaction atom-to-atom mapping with LocalMapper☆44Updated 8 months ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆19Updated 2 years ago
- ☆59Updated 2 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆34Updated 3 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- ☆73Updated last year
- 3D_Molecular_Generation☆100Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- structure-based explanation methods☆28Updated last year
- ☆64Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆83Updated last year
- ☆108Updated 4 years ago
- ☆22Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆199Updated 9 months ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆25Updated last week
- ☆62Updated 8 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- graph generative model for molecule☆40Updated 5 years ago
- ☆110Updated 2 years ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆69Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- ☆96Updated last year
- ☆58Updated 4 months ago
- ☆70Updated last year
- ☆162Updated 2 years ago
- ☆27Updated last year