henryorton / paramagpy
Calculating paramagnetic NMR effects in proteins
☆9Updated 2 years ago
Alternatives and similar repositories for paramagpy:
Users that are interested in paramagpy are comparing it to the libraries listed below
- ☆11Updated 3 years ago
- molecule design for fluorescence☆11Updated 3 years ago
- ☆18Updated 2 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 2 years ago
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 2 months ago
- Make valid molecular graphs!☆22Updated 11 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- Computational Chemistry☆22Updated 4 months ago
- Statistical Mechanics for Chemistry and Biology☆12Updated this week
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 6 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 10 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- References, presentations and other resources☆15Updated last year
- Python-based library for working with computational chemistry files☆16Updated 6 months ago
- A mini-course offered to Undergrad chemistry students☆21Updated 3 years ago
- ☆24Updated last year
- quantum chemistry common driver and databases☆16Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 2 months ago
- open toolbox for structural comparison☆13Updated 6 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- ☆12Updated 5 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆11Updated 4 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 3 years ago