Molecular Hydrogen Manager

A utility for managing hydrogen representation in molecular structures for chemical data processing pipelines.

Capabilities

Explicit Hydrogen Addition

• Given a molecular structure without explicit hydrogens, the tool adds all explicit hydrogens to the molecule. @test
• The function correctly handles aromatic compounds when adding hydrogens. @test

Hydrogen Removal

• Given a molecular structure with explicit hydrogens, the tool removes all explicit hydrogens from the molecule. @test
• The function preserves chiral centers when removing hydrogens. @test

Implementation

@generates

API

def add_explicit_hydrogens(mol):
    """
    Adds explicit hydrogens to a molecule object.

    Args:
        mol: A molecule object

    Returns:
        A new molecule object with explicit hydrogens added
    """
    pass

def remove_explicit_hydrogens(mol):
    """
    Removes explicit hydrogens from a molecule object.

    Args:
        mol: A molecule object with explicit hydrogens

    Returns:
        A new molecule object with explicit hydrogens removed
    """
    pass

Dependencies { .dependencies }

rdkit { .dependency }

Provides cheminformatics support for molecular manipulation.