JelfsMaterialsGroup / stkoLinks
A collection of molecular optimisers and property calculators for use with stk.
☆24Updated 6 months ago
Alternatives and similar repositories for stko
Users that are interested in stko are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 4 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆30Updated 3 years ago
- AIMNet-NSE model☆46Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Store your chemical data in a single file!☆12Updated 6 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- This is the repository corresponding to the TS-tools project.☆24Updated 2 months ago
- ☆17Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆25Updated 10 months ago
- tmQM dataset files☆57Updated 8 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 10 months ago
- ☆25Updated 4 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆45Updated last year
- ☆35Updated 4 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated 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…☆23Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- MLP training for molecular systems☆54Updated last week
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year