qiangbo1222 / Uni-RXN-officialLinks
☆27Updated last year
Alternatives and similar repositories for Uni-RXN-official
Users that are interested in Uni-RXN-official are comparing it to the libraries listed below
Sorting:
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- ☆17Updated 2 years ago
- ☆25Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆26Updated 2 years ago
- ☆57Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆68Updated 2 weeks ago
- ☆56Updated last year
- ☆20Updated 2 years ago
- ☆27Updated 5 months ago
- ☆57Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆54Updated 3 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- ☆75Updated last year
- The graph-convolutional neural network for pka prediction☆80Updated last year
- ☆48Updated last month
- ☆23Updated last year
- ☆18Updated last month
- Diffusion-based molecule conformer generation☆41Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- ☆25Updated 11 months ago
- ☆36Updated 3 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 3 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated last month
- ☆24Updated 2 years ago