https://github.com/terra-quantum-public/tqchem
A Python library for efficient manipulation, conformer optimization, and molecular structure data.
https://github.com/terra-quantum-public/tqchem
computational-chemistry molecular-optimization python scientific smiles
Last synced: 5 months ago
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A Python library for efficient manipulation, conformer optimization, and molecular structure data.
- Host: GitHub
- URL: https://github.com/terra-quantum-public/tqchem
- Owner: terra-quantum-public
- License: other
- Created: 2024-12-05T09:41:40.000Z (6 months ago)
- Default Branch: main
- Last Pushed: 2024-12-16T11:05:48.000Z (5 months ago)
- Last Synced: 2024-12-16T11:18:38.895Z (5 months ago)
- Topics: computational-chemistry, molecular-optimization, python, scientific, smiles
- Language: Python
- Homepage: https://tqchem-docs.terraquantum.io
- Size: 8.33 MB
- Stars: 5
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE.txt
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README
## Table of Contents
1. [Introduction to tqchem](#introduction-to-tqchem)
2. [Getting Started](#getting-started)
3. [Installation](#installation)
4. [Running an Exemplary Experiment](#running-an-exemplary-experiment)
5. [Documentation](#documentation)
# Introduction to tqchem
The `tqchem` library provides sophisticated tools for the manipulation and optimization of molecular systems using internal BAT coordinates. With this tool, managing conformer optimization and molecular structure data conversion is made efficient and straightforward.
Utilize the following functionalities after installation:
- **TTconf**: High accuracy conformer optimization.
- **Generate**: Quickly convert SMILES strings to .xyz files and rapidly generate conformers using RDKit.
No more need to manually manage molecular setups—let `tqchem` handle it. From CLI or any preferred environment:
- Optimize molecular structures.
- Convert molecular data formats.
- Manage and visualize molecular data efficiently.
# Getting Started
## System Requirements
To run `tqchem`, ensure your system meets the following requirements:
- Modern operating system (macOS 12.0+, Windows 10+, or Linux)
- Python 3.10 or above
- Conda for environment management
## Quick Start
To quickly set up your environment and start using `tqchem`, follow these steps:
```bash
conda create -n my_env_name python=3.12 # create the environment
conda activate my_env_name # activate your environment
conda install tqchem -c conda-forge -c https://repo.prefix.dev/terraquantumag # install tqchem
tqchem ttconf -h # for ttconf help and options
```
# Installation
To install `tqchem` using `conda`, the following command will set up all necessary dependencies:
```bash
conda install tqchem -c conda-forge -c https://repo.prefix.dev/terraquantumag
```
A valid license key is required to use `tqchem`.
Please refer to [INSTALLATION.md](./INSTALLATION.md) for details on obtaining a license key.
# Running an Exemplary Experiment
After setting up `tqchem`, running computations is straightforward. For example, to run a conformer optimization with a SMILES string:
```sh
tqchem ttconf COCCNC
```
# Documentation
For comprehensive documentation and further resources, visit our [Documentation](https://tqchem-docs.terraquantum.io).