HelloJocelynLu / EFGsLinks
A simple molecule fragmentation method.
☆40Updated 2 years ago
Alternatives and similar repositories for EFGs
Users that are interested in EFGs are comparing it to the libraries listed below
Sorting:
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆56Updated last week
- ☆39Updated 2 years ago
- ☆24Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆35Updated 3 years ago
- ☆23Updated 2 years ago
- Atom-in-SMILES tokenizer for SMILES strings.☆42Updated last year
- ☆64Updated 2 years ago
- ☆17Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- ☆27Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- ☆56Updated last year
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated 2 weeks ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆67Updated 6 months ago
- ☆69Updated 11 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- ☆22Updated 2 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 7 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Diffusion-based molecule conformer generation☆45Updated last year
- ☆26Updated 3 years ago
- ☆40Updated 5 years ago