Include general rules, tips, tricks, tools and others for my daily use.
Welcome to the stpy package! This package is aimed to help in your data science and cheminformatics projects.
You can install stpy using pip. Run the following command in your terminal:
pip install stpyThis will install the latest version of stpy along with its dependencies.
Once you have installed stpy, you can start using it in your Python scripts or Jupyter notebooks. Here is a simple example of how to use some of the utilities provided by stpy:
from stpy.utils import canonicalize_smiles
smiles = "C1=CC=CC=C1" # Benzene
canonical_smiles = canonicalize_smiles(smiles)
print(f"Canonical SMILES: {canonical_smiles}")This code imports the canonicalize_smiles function from the stpy.utils module, canonicalizes a SMILES string for benzene, and prints the result.
For more detailed information on the various modules and functions available in stpy, please refer to the full documentation: stpy Documentation. You will find comprehensive guides, API references, and examples to help you make the most of stpy.
If you encounter any issues or have questions about using stpy, feel free to reach out or open an issue for assistance.
We hope you find stpy useful for your projects! Happy coding!
After updating your virtual environment, update the requirements.txt and env.yaml accordingly.
pip list --format=freeze > requirements.txtconda env export > env.yaml
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