Bibyutatsu / FastJTNNpy3
AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
☆47Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for FastJTNNpy3
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- graph generative model for molecule☆37Updated 4 years ago
- ☆117Updated 2 years ago
- ☆56Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆71Updated 9 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Thompson Sampling☆55Updated last week
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- ☆30Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆57Updated 9 months ago
- ☆71Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆48Updated 4 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆151Updated last week
- Refined and extended version of ChemTS☆85Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆149Updated 3 months ago
- ☆15Updated 8 months ago
- ☆52Updated last year
- Kinase-focused fragment library☆64Updated last week
- ☆65Updated 3 months ago
- ☆93Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆130Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆20Updated 8 months ago
- ☆37Updated last year
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆75Updated 6 months ago
- Python tool for generate fingerprints of a molecule☆72Updated 8 months ago