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:
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- graph generative model for molecule☆39Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- ☆56Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆81Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 4 years ago
- ☆74Updated 2 years ago
- Novel molecules from a reference shape!☆83Updated last year
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆51Updated 5 years ago
- ☆128Updated 2 years ago
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- ☆105Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- ☆76Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆77Updated 6 years ago
- Template-free prediction of organic reaction outcomes☆154Updated 5 years ago
- ☆55Updated last year
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆80Updated last year
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Ligand bioactivity prediction☆58Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- Thompson Sampling☆74Updated 3 months ago
- 3D pharmacophore signatures and fingerprints☆107Updated 3 months ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Updated 6 years ago