ur-whitelab / nmrgnnLinks
Graph neural network for predicting NMR chemical shifts
☆52Updated 3 years ago
Alternatives and similar repositories for nmrgnn
Users that are interested in nmrgnn are comparing it to the libraries listed below
Sorting:
- Structure-informed machine learning for kinase modeling☆55Updated this week
- Enable cheminformatics and quantum chemistry☆74Updated last year
- ☆37Updated last year
- pythonic interface to virtual screening software☆87Updated 2 years ago
- Practical Cheminformatics Blog Posts☆61Updated 2 weeks ago
- ☆65Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Δ-QML for medicinal chemistry☆102Updated last month
- Synthetic Bayesian Classification☆43Updated 4 years ago
- ☆73Updated 2 years ago
- ☆16Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated last month
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆17Updated last week
- An interoperable Python framework for biomolecular simulation.☆115Updated this week
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 3 months ago
- A Python toolbox to work with molecular similarity☆41Updated 10 months ago
- Calculation of interatomic interactions in molecular structures☆96Updated 9 months ago
- Machine learning accelerated docking screens☆54Updated 5 months ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆45Updated 4 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆46Updated 4 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆124Updated 3 months ago