Introduction to Cheminformatics with Python

Welcome to the first post on AstroZephyrus! Today we are looking at how to represent molecules in code.

Standard Code Blocks

You can use standard Markdown code blocks for snippets:

from rdkit import Chem

# Create a molecule from SMILES
mol = Chem.MolFromSmiles('c1ccccc1')
print(f"Atoms in benzene: {mol.GetNumAtoms()}")

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File-like Code Blocks

Sometimes you want to show code as it would appear in a specific file. We can do this by adding a filename header.

from rdkit import Chem

def get_molecule(smiles):
    """Returns a molecule object from SMILES."""
    return Chem.MolFromSmiles(smiles)

Conclusion

This setup allows for clear documentation of code and file structures in your cheminformatics projects.