PattanaikL / chiral_gnn
☆21Updated 2 years ago
Alternatives and similar repositories for chiral_gnn:
Users that are interested in chiral_gnn are comparing it to the libraries listed below
- ☆44Updated 4 years ago
- A simple molecule fragmentation method.☆30Updated last year
- The graph-convolutional neural network for pka prediction☆72Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 3 months ago
- Yet another ML method comparison☆17Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated 11 months ago
- Molecule Optimization via Fragment-based Generative Models☆40Updated last year
- ☆30Updated 2 years ago
- ☆29Updated last year
- ☆25Updated last year
- ☆22Updated 8 months ago
- Deep learning for compound price prediction☆19Updated 5 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆36Updated 2 weeks ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆46Updated 2 years ago
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆59Updated last month
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆57Updated last month
- The official repository of Uni-pKa☆43Updated last month
- Synthetic Bayesian Classification☆40Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 9 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆24Updated last year
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆24Updated 6 months ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆55Updated last year
- pythonic interface to virtual screening software☆86Updated last year
- Synthesis generative model☆36Updated last year
- ☆33Updated 8 months ago