ETHmodlab / virtual_librariesLinks
Supporting code for the paper «Generative molecular design in low data regimes»
☆64Updated 4 years ago
Alternatives and similar repositories for virtual_libraries
Users that are interested in virtual_libraries are comparing it to the libraries listed below
Sorting:
- graph generative model for molecule☆39Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- ☆133Updated 3 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆90Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- ☆58Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Novel molecules from a reference shape!☆83Updated last year
- ☆107Updated 4 years ago
- Thompson Sampling☆78Updated 6 months ago
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- pythonic interface to virtual screening software☆91Updated 2 months ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆52Updated 5 years ago
- Conformer multi-instance machine Learning☆59Updated last month
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 11 months ago
- ☆75Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- 3D pharmacophore signatures and fingerprints☆111Updated 6 months ago
- The official repository of Uni-pKa☆84Updated 7 months ago
- Kinase-focused fragment library☆66Updated last week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆125Updated 2 years ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆56Updated last year