Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
☆68Nov 6, 2025Updated 4 months ago
Alternatives and similar repositories for SMILES-RNN
Users that are interested in SMILES-RNN are comparing it to the libraries listed below
Sorting:
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated 11 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆227Jan 20, 2026Updated 2 months ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- Examples of MolScore implementations☆12May 30, 2024Updated last year
- ☆18Apr 11, 2023Updated 2 years ago
- ☆12Oct 9, 2024Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- ☆41Mar 26, 2025Updated 11 months ago
- ☆12Jul 5, 2024Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- ☆77Aug 3, 2023Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- Given an image of a molecule create a smiles or mol represenatation.☆25May 28, 2021Updated 4 years ago
- ☆46Jan 15, 2026Updated 2 months ago
- ☆29Oct 29, 2023Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- ☆41Apr 10, 2025Updated 11 months ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.☆18Mar 18, 2019Updated 7 years ago
- Molecular Generation by Fast Assembly of SMILES Fragments☆57Oct 31, 2024Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆27Dec 2, 2025Updated 3 months ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- ☆41Nov 2, 2024Updated last year
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Mar 10, 2026Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆277Jan 25, 2026Updated last month
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆111Oct 31, 2024Updated last year
- ☆17Jul 30, 2024Updated last year
- De Novo Drug Design with RNNs and Transformers☆174Feb 19, 2026Updated last month
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- ☆13Jan 30, 2025Updated last year
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆11Aug 3, 2023Updated 2 years ago