snu-lcbc / atom-in-SMILESLinks
Atom-in-SMILES tokenizer for SMILES strings.
☆42Updated last year
Alternatives and similar repositories for atom-in-SMILES
Users that are interested in atom-in-SMILES are comparing it to the libraries listed below
Sorting:
- ☆28Updated 3 years ago
- ☆40Updated 6 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆17Updated 3 years ago
- ☆22Updated 2 years ago
- ☆41Updated 9 months ago
- ☆24Updated 3 weeks ago
- Code Space of SynLlama☆39Updated last week
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- A simple molecule fragmentation method.☆40Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Updated last year
- ☆41Updated 5 years ago
- ☆70Updated 11 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated 3 weeks ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆26Updated 3 years ago
- Fragment-based Molecular Expansion☆27Updated last year
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated 2 years ago
- ☆31Updated 4 months ago
- ☆39Updated 2 years ago
- Recursion's molecular foundation model☆64Updated 6 months ago
- ☆17Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- ☆52Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆32Updated 4 years ago
- ☆17Updated 2 years ago
- ☆39Updated 8 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆67Updated 2 years ago
- PoseX: A Molecular Docking Benchmark☆60Updated 5 months ago