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☆19Updated 4 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated last year
- 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.☆34Updated 3 years 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
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆14Updated 4 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15Updated 6 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- References, presentations and other resources☆15Updated 2 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- QM/MM interfacing in Python☆10Updated 6 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Polarisable force field for ionic liquids☆16Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last week
- GNN models and Datasets for Halogen BDEs☆11Updated 2 years ago
- Mindless molecule generator in a Python package.☆39Updated this week
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Updated 3 weeks ago
- ☆21Updated 2 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18Updated 7 years ago
- ☆17Updated last year
- ☆12Updated 5 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆27Updated 11 months ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆10Updated 4 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆38Updated 2 years ago
- metallocage construction and binding affinity calculations☆16Updated 2 years ago