v0.1.5

🎉 We’re excited to announce the initial release of tqchem! 🎉

tqchem is a powerful library designed to simplify and optimize the manipulation of molecular systems by leveraging internal BAT coordinates. With this first release, we’re making it easier than ever to manage conformer optimization and molecular structure data conversion.

🌟 Show your support for tqchem by starring the GitHub repository or sharing the release on your favorite platforms!

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Key Features

Here’s an overview of what you can expect in tqchem:

Sophisticated Molecular System Management

• TTconf: Perform high-accuracy conformer optimization.
• Generate: Quickly convert SMILES strings to .xyz files and generate conformers using RDKit.

Efficiency and Flexibility

• Optimize molecular structures seamlessly.
• Convert molecular data formats with ease.
• Manage, visualize, and analyze molecular data effortlessly from the CLI or your preferred programming environment.

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For a full set of features and details about tqchem, visit our official documentation.

We’re excited for you to try tqchem and look forward to what you’ll accomplish with it. Happy experimenting!

v0.1.4

📦 Uncategorized

• feat: add bug report issue template for tqchem
  • PR: #2

v0.1.3

• no changes

v0.1.2

• no changes