devalab / MoleGuLAR
Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards
☆25Updated 11 months ago
Alternatives and similar repositories for MoleGuLAR
Users that are interested in MoleGuLAR are comparing it to the libraries listed below
Sorting:
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆29Updated 4 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- ☆28Updated last year
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆16Updated 5 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆52Updated 2 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆62Updated 2 months ago
- ☆56Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- ☆37Updated last month
- ☆45Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆42Updated this week
- ☆25Updated 3 years ago
- Diffusion-based molecule conformer generation☆40Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- The official repository of Uni-pKa☆59Updated last month
- Molecular Structure Generation☆30Updated 9 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆37Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last month