Template-directed automatic generation of transition state structures.
☆11Nov 22, 2016Updated 9 years ago
Alternatives and similar repositories for auto-ts
Users that are interested in auto-ts are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Jupyter Notebooks for Python Introduction, University of Basel, May 2020☆14May 15, 2020Updated 5 years ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 8 years ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 3 years ago
- ☆13Jan 20, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A class to calculate different types of natural orbitals based on the output of electronic structure code.☆16Feb 25, 2018Updated 8 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- C++ library of fast, approximate math functions, primarily for Intel AVX2.☆23Apr 15, 2015Updated 10 years ago
- Compare molecular structures after energy minimization in various force fields.☆10Aug 22, 2020Updated 5 years ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- FragIt main repository☆27Mar 6, 2026Updated last month
- MolSSI Integral Reference Project☆29Feb 27, 2021Updated 5 years ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆19May 3, 2024Updated last year
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Research and documentation on package management☆24Sep 2, 2021Updated 4 years ago
- ☆12Aug 15, 2023Updated 2 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- An open-source, online textbook introducing Python programming to chemistry students☆27Dec 7, 2020Updated 5 years ago
- A python module for manipulating cartesian and internal coordinates.☆88Jan 26, 2026Updated 2 months ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆21Nov 8, 2022Updated 3 years ago
- ☆25Oct 30, 2020Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆23Nov 10, 2020Updated 5 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 2 years ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- 520了，我也发点之前用python做的简单的玩意！我之前是做来生日用的😂，大家看着见笑看着随便玩。python做的绘制生日蛋糕的电子生日贺卡，哈哈哈，祝大家生活愉快。☆12Jul 10, 2020Updated 5 years ago
- Object-oriented refactoring of the YARP package☆25Nov 10, 2025Updated 5 months ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆16May 21, 2020Updated 5 years ago
- Non-covalent index plots in molecular systems.☆20Sep 6, 2017Updated 8 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- automated reaction profile generation☆201Mar 10, 2026Updated last month
- Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format☆571Mar 16, 2026Updated 3 weeks ago
- Course repository for 06-623☆13Mar 31, 2020Updated 6 years ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- Quantum machine learning (QML) molecular representations and core functions☆25Feb 21, 2026Updated last month
- ☆16Sep 30, 2024Updated last year
- Solv@TUM - The Solvation Free Energy Database☆13Mar 31, 2024Updated 2 years ago