dsvatunek / autoDIASLinks
autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
☆17Updated 3 years ago
Alternatives and similar repositories for autoDIAS
Users that are interested in autoDIAS are comparing it to the libraries listed below
Sorting:
- ☆17Updated 8 months ago
- ☆26Updated 2 weeks ago
- QM-based enzyme model generation and validation.☆13Updated 9 months ago
- Automated Transition States Builder☆11Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- Depiction of Potential Energy Surfaces☆14Updated 8 months ago
- ☆22Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated 11 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated 3 weeks ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 7 months ago
- rNets: A standalone package to visualize reaction networks☆16Updated 8 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- A Python package for data-mining the QM9 dataset☆17Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated last month
- ☆14Updated 9 months ago