wenhao-gao / SynNetLinks
β94Updated 3 years ago
Alternatives and similar repositories for SynNet
Users that are interested in SynNet are comparing it to the libraries listed below
Sorting:
- β76Updated 3 years ago
- π₯ PyTorch implementation of GNINA scoring function for molecular dockingβ72Updated 10 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decorationβ83Updated 5 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)β83Updated last year
- β59Updated 6 months ago
- β80Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]β110Updated 2 years ago
- pythonic interface to virtual screening softwareβ91Updated 4 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovβ¦β132Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Robβ¦β81Updated 4 years ago
- Pose checks for 3D Structure-based Drug Design methodsβ92Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"β67Updated last year
- generative model for drug discoveryβ64Updated 2 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Designβ51Updated 3 years ago
- β69Updated 3 years ago
- β64Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oraβ¦β83Updated last month
- The graph-convolutional neural network for pka predictionβ92Updated 2 years ago
- Useful functions for working with small moleculesβ56Updated 4 months ago
- Integrated physics-based and ligand-based modeling.β69Updated 2 months ago
- β134Updated 3 years ago
- β56Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.β34Updated last year
- β73Updated 2 years ago
- β71Updated last year
- MoleculeNet benchmark dataset & MolMapNet datasetβ66Updated 3 years ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)β50Updated last month
- β31Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planningβ91Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.β50Updated 5 years ago