LamUong / Generate-novel-molecules-with-LSTM
Novel molecules generation with LSTM
☆17Updated 4 years ago
Alternatives and similar repositories for Generate-novel-molecules-with-LSTM:
Users that are interested in Generate-novel-molecules-with-LSTM are comparing it to the libraries listed below
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆25Updated 11 months ago
- ☆31Updated 6 years ago
- ☆49Updated 7 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- ☆28Updated 2 years ago
- Molecular Structure Generation☆29Updated 8 months ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- ☆37Updated 4 years ago
- ☆71Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 4 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆28Updated 6 years ago
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆43Updated 4 years ago
- ☆37Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Molecular vectorization and batch generation☆52Updated 4 years ago
- Graph-based genetic algorithm☆86Updated 3 years ago
- ☆15Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.☆18Updated 6 years ago
- ☆25Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆69Updated 4 years ago
- ☆46Updated 2 years ago
- Graph-based generative model☆23Updated 6 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆30Updated last month