cgrambow / AutomaticReactionDiscoveryLinks
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
Sorting:
- Mindless molecule generator in a Python package.☆39Updated last week
- Deep Molecular Dreaming☆25Updated last year
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆21Updated 3 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 Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- ☆12Updated 2 months ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- NMR Chemical Shifts from Molecular Dynamics Simulation☆14Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Python program for modelling and simulating polymers.☆39Updated last month
- Computational Chemistry☆24Updated 5 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆33Updated last week
- ☆18Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Updated last year
- ☆21Updated 2 years ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- Automated Transition States Builder☆11Updated 2 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Hückel model + JAX☆13Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- An Integrated VMD Graphical User Interface for Molecular Packing☆27Updated 11 months ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 6 months ago
- Automated tools for submitting molecules to QCFractal☆27Updated last week
- This Python package is designed for mapping the solution space of machine learning models. An understanding of the organisation of the so…☆19Updated 2 months ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- Generate 3D transition state geometries with GNNs☆15Updated 5 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