cgrambow / AutomaticReactionDiscovery
Using quantum chemical computation to find important reactions without requiring human intuition.
☆18Updated 7 years ago
Alternatives and similar repositories for AutomaticReactionDiscovery:
Users that are interested in AutomaticReactionDiscovery are comparing it to the libraries listed below
- Mindless molecule generator in a Python package.☆24Updated last month
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 7 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆29Updated 8 months ago
- ☆11Updated 8 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 2 weeks ago
- ☆17Updated 6 months ago
- Depiction of Potential Energy Surfaces☆12Updated 6 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- NMR Chemical Shifts from Molecular Dynamics Simulation☆12Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆36Updated last week
- ☆26Updated this week
- Automated Transition States Builder☆11Updated last year
- This is the repository corresponding to the TS-tools project.☆22Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- Automated tools for submitting molecules to QCFractal☆27Updated last week
- Hückel model + JAX☆12Updated 2 years ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆19Updated last year
- ☆19Updated 2 years ago
- Generate 3D transition state geometries with GNNs☆14Updated 4 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆23Updated 3 weeks ago
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated last month
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago