stan-his / DeepFMPO
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
☆66Updated 3 years ago
Alternatives and similar repositories for DeepFMPO:
Users that are interested in DeepFMPO are comparing it to the libraries listed below
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆79Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- ☆70Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 3 years ago
- ☆95Updated 4 years ago
- ☆56Updated 2 years ago
- Python for chemoinformatics☆51Updated 5 years ago
- ☆45Updated 2 years ago
- ☆37Updated 4 years ago
- ☆56Updated last year
- 3D pharmacophore signatures and fingerprints☆102Updated 2 months ago
- ☆124Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Novel molecules from a reference shape!☆84Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- ☆37Updated 4 years ago
- ☆25Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆75Updated last year
- ☆66Updated 5 years ago
- Code for training machine learning model for reaction condition prediction☆40Updated 4 years ago
- ☆30Updated 2 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆28Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆54Updated 3 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆87Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- Contains results and data from Augmented Transformer article☆37Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago