stan-his / DeepFMPO
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
☆67Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for DeepFMPO
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- ☆67Updated 2 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- Molecular vectorization and batch generation☆51Updated 3 years ago
- ☆93Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 5 years ago
- ☆45Updated 2 years ago
- ☆56Updated last year
- ☆56Updated 8 months ago
- ☆117Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 9 months ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- graph generative model for molecule☆37Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- ☆28Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆48Updated 4 years ago
- ☆27Updated 2 years ago
- ☆37Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆121Updated 3 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Python for chemoinformatics☆50Updated 5 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆75Updated 5 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- ☆66Updated 4 years ago
- Novel molecules from a reference shape!☆82Updated 9 months ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆29Updated 6 years ago