automated reaction profile generation
☆203Mar 10, 2026Updated last month
Alternatives and similar repositories for autodE
Users that are interested in autodE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A Python package for calculating molecular features☆222Mar 6, 2026Updated last month
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆159Feb 23, 2026Updated last month
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆308Dec 9, 2025Updated 4 months ago
- Semiempirical Extended Tight-Binding Program Package☆775Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Apr 7, 2026Updated last week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆59Mar 30, 2026Updated 2 weeks ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆124Apr 7, 2026Updated last week
- Thermal and photochemical reaction path optimization and discovery☆75May 11, 2024Updated last year
- A simple X11 molecular viewer☆23Mar 22, 2026Updated 3 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆33Jun 21, 2022Updated 3 years ago
- Parsers and algorithms for computational chemistry logfiles☆401Updated this week
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆132Feb 11, 2026Updated 2 months ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- ☆22Jan 25, 2023Updated 3 years ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated last month
- Geometry optimization code that includes the TRIC coordinate system☆208Mar 27, 2026Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆147Mar 28, 2026Updated 3 weeks ago
- ☆20Dec 15, 2025Updated 4 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- ☆60Oct 9, 2025Updated 6 months ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A lightweight script to make vector images of molecules☆20Oct 17, 2025Updated 6 months ago
- code for single-ended and double-ended molecular GSM☆67Feb 21, 2026Updated last month
- ☆53Jul 13, 2022Updated 3 years ago
- Light-weight tight-binding framework☆192Updated this week
- A wrapper to run xtb inside Gaussian.☆27Aug 18, 2020Updated 5 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Apr 7, 2026Updated last week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 10 months ago
- Python API for the extended tight binding program package☆125Sep 3, 2024Updated last year
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- add-on to plotly which show molecule images on mouseover!☆262Mar 17, 2026Updated last month
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Converts an xyz file to an RDKit mol object☆299Jan 22, 2025Updated last year
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆43Mar 3, 2026Updated last month