QChASM / AaronLinks
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
☆16Updated 4 years ago
Alternatives and similar repositories for Aaron
Users that are interested in Aaron are comparing it to the libraries listed below
Sorting:
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated 10 months ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 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
- Automated Transition States Builder☆11Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆13Updated 3 years ago
- ☆26Updated 2 weeks 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
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- QM/MM interfacing in Python☆10Updated 6 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last week
- GNN models and Datasets for Halogen BDEs☆10Updated last year
- ☆20Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Mindless molecule generator in a Python package.☆39Updated last month
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆36Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 10 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- ☆12Updated 11 months ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆12Updated last year
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Generate 3D transition state geometries with GNNs☆15Updated 4 years ago