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.☆29Updated 2 years ago
- AIMNet-NSE model☆42Updated last year
- ☆19Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- A Python package for data-mining the QM9 dataset☆16Updated last month
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- ☆29Updated last year
- 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 2 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆35Updated this week
- Partial Charge assignment for Molecular Dynamics☆19Updated last month
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- ☆26Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 8 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last week
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- This is the repository corresponding to the TS-tools project.☆22Updated last week
- Mindless molecule generator in a Python package.☆23Updated this week
- ☆10Updated 5 years ago
- Physical validation of molecular simulations☆56Updated last week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆46Updated 7 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- python code for Multi-Coordinate Driving (MCD) method☆13Updated 9 months ago