henryorton / paramagpyLinks
Calculating paramagnetic NMR effects in proteins
☆10Updated 3 years ago
Alternatives and similar repositories for paramagpy
Users that are interested in paramagpy are comparing it to the libraries listed below
Sorting:
- ☆20Updated 2 years ago
- ☆11Updated 3 years ago
- Make valid molecular graphs!☆22Updated last year
- molecule design for fluorescence☆12Updated 3 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Updated last week
- Computational Chemistry☆22Updated last month
- fast functionalisation of molecules☆37Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Updated 9 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Updated 3 years ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆12Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- quantum chemistry common driver and databases☆17Updated 2 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆16Updated 3 years ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆9Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- References, presentations and other resources☆15Updated last year
- A mini-course offered to Undergrad chemistry students☆21Updated 3 years ago
- Graph neural network for predicting NMR chemical shifts☆52Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆12Updated 6 years ago
- Get access to our MD data files.☆29Updated last year