JelfsMaterialsGroup / stko
A collection of molecular optimisers and property calculators for use with stk.
☆22Updated this week
Related projects ⓘ
Alternatives and complementary repositories for stko
- Store your chemical data in a single file!☆12Updated 6 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- ☆16Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated last month
- fast functionalisation of molecules☆36Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- AIMNet-NSE model☆42Updated 11 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 4 years ago
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- QM-based enzyme model generation and validation.☆11Updated 2 months ago
- Python program for modelling and simulating polymers.☆27Updated 2 months ago
- ☆24Updated this week
- ☆19Updated last month
- ☆44Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 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…☆18Updated 4 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆14Updated 2 years ago
- Quick Reaction Coordinate using Python☆36Updated 4 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆38Updated 2 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆24Updated 10 months ago
- ☆19Updated last year
- ☆11Updated last year
- rule-based virtual polymer library generator☆25Updated 2 months ago
- Automated Transition States Builder☆11Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆15Updated this week
- Depiction of Potential Energy Surfaces☆10Updated last month
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆33Updated 2 years ago