undeadpixel / reinvent-scaffold-decoratorLinks
A SMILES-based encoder-decoder architecture for molecular scaffold decoration
☆83Updated 5 years ago
Alternatives and similar repositories for reinvent-scaffold-decorator
Users that are interested in reinvent-scaffold-decorator are comparing it to the libraries listed below
Sorting:
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- graph generative model for molecule☆40Updated 6 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- ☆76Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- ☆109Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- ☆94Updated 3 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Updated 3 years ago
- ☆134Updated 3 years ago
- ☆61Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Molecular vectorization and batch generation☆50Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 3 months ago
- 3D pharmacophore signatures and fingerprints☆111Updated 7 months ago
- Novel molecules from a reference shape!☆82Updated last year
- ☆56Updated last year
- ☆41Updated 5 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- ☆64Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Updated 2 years ago
- ☆27Updated last year
- Baselines models for GuacaMol benchmarks☆144Updated last year
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year