wenhao-gao / synformer
☆42Updated 4 months ago
Alternatives and similar repositories for synformer
Users that are interested in synformer are comparing it to the libraries listed below
Sorting:
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆20Updated 2 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆63Updated 5 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆41Updated last month
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆32Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆63Updated 3 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆52Updated 2 months ago
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- ☆56Updated 2 years ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆18Updated 3 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆59Updated 10 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- Building-block and reaction-aware SAScore☆13Updated 2 months ago
- ☆33Updated last month
- ☆40Updated last year
- ☆27Updated last year
- ☆21Updated 2 weeks ago
- ☆51Updated 2 weeks ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆33Updated 2 weeks ago
- A simple molecule fragmentation method.☆34Updated last year
- ☆23Updated 10 months ago
- A GFlowNet with a chemical synthesis action space.☆51Updated 3 months ago
- Pose checks for 3D Structure-based Drug Design methods☆80Updated 6 months ago
- Diffusion-based molecule conformer generation☆40Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated last month
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- The official repository of Uni-pKa☆59Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆41Updated last month
- ☆32Updated 2 years ago