HelloJocelynLu / EFGsLinks
A simple molecule fragmentation method.
☆37Updated last year
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
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated last month
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- ☆16Updated 3 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 9 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 3 years ago
- ☆60Updated last year
- The graph-convolutional neural network for pka prediction☆85Updated last year
- ☆55Updated last year
- The official repository of Uni-pKa☆72Updated 5 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- Atom-in-SMILES tokenizer for SMILES strings.☆39Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 5 years ago
- ☆56Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last week
- ☆22Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆64Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 4 months ago
- ☆51Updated 8 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 10 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆60Updated 3 months ago
- Contains results and data from Augmented Transformer article☆38Updated 5 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆26Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆89Updated 4 years ago
- ☆58Updated 2 years ago