wenhao-gao / SynNetLinks
☆90Updated 2 years ago
Alternatives and similar repositories for SynNet
Users that are interested in SynNet are comparing it to the libraries listed below
Sorting:
- ☆126Updated 2 years ago
- ☆57Updated 2 years ago
- ☆73Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 3 months ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- ☆62Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆68Updated 2 weeks ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 10 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- The graph-convolutional neural network for pka prediction☆80Updated last year
- ☆37Updated 4 years ago
- Pose checks for 3D Structure-based Drug Design methods☆82Updated 7 months ago
- Useful functions for working with small molecules☆52Updated 5 months ago
- The official repository of Uni-pKa☆62Updated 2 months ago
- Awesome De novo drugs design papers☆87Updated last year
- ☆56Updated 2 years ago
- ☆38Updated 4 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆78Updated last year
- ☆30Updated 2 years ago
- Predicting Organic Reactivity with LocalTransform☆46Updated 2 months ago
- ☆78Updated last year
- generative model for drug discovery☆59Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- RXN for biochemical reactions☆69Updated 2 years ago
- ☆33Updated 2 months ago
- Contains results and data from Augmented Transformer article☆38Updated 4 years ago
- Molecular vectorization and batch generation☆51Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago