cgrambow / ard_gsm
Automated reaction discovery and dataset generation with the growing string method
☆20Updated 5 years ago
Alternatives and similar repositories for ard_gsm:
Users that are interested in ard_gsm are comparing it to the libraries listed below
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- AIMNet-NSE model☆42Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- ☆19Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆22Updated this week
- Quantum to Molecular Mechanics (Q2MM)☆24Updated this week
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated 2 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆28Updated 3 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- ☆29Updated last year
- ☆46Updated 8 months ago
- Partial Charge assignment for Molecular Dynamics☆19Updated 2 months ago
- metallocage construction and binding affinity calculations☆15Updated last year
- ☆55Updated last month
- An Integrated VMD Graphical User Interface for Molecular Packing☆20Updated 4 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆31Updated 2 weeks ago
- ☆26Updated last year
- ☆10Updated 5 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- ☆13Updated last year
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- Automated Transition States Builder☆11Updated last year