juanniwu / t-SMILESLinks
☆39Updated 9 months ago
Alternatives and similar repositories for t-SMILES
Users that are interested in t-SMILES are comparing it to the libraries listed below
Sorting:
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated 2 months ago
- ☆59Updated 6 months ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Updated 10 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆58Updated 3 weeks ago
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆84Updated last month
- ☆29Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- ☆24Updated 2 years ago
- ☆31Updated 4 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- ☆61Updated 3 years ago
- ☆37Updated last year
- ☆72Updated last year
- ☆41Updated 9 months ago
- ☆64Updated 2 years ago
- ☆63Updated 2 years ago
- ☆56Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆35Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆22Updated 2 years ago
- ☆41Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 7 months ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- ☆17Updated 3 years ago
- ☆26Updated 3 years ago
- ☆27Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆29Updated 9 months ago