
import unittest
import user_code
import ast
import re   
import importlib
import csv
import unittest
import user_code
import ast
import re   
import importlib

class TestTask(unittest.TestCase):
    def test_returns_correct_count_for_examples(self):
        import user_code
        importlib.reload(user_code)
        func = getattr(user_code, 'count_atoms_in_smiles', None)
        _dynamic_test(self, func is not None, 'Function count_atoms_in_smiles exists', 'Function count_atoms_in_smiles not found')
        if func is None:
            return
        test_cases = [
            ("CCO", 3),
            ("C1=CC=CC=C1", 6),
            ("ClCBr", 3),
            ("CC(=O)O", 4),
        ]
        for smiles, expected in test_cases:
            result = func(smiles)
            _dynamic_test(self, result == expected, f"Returns {expected} for '{smiles}'", f"Expected {expected} for '{smiles}', got {result}")

    def test_two_letter_atoms(self):
        import user_code
        importlib.reload(user_code)
        func = getattr(user_code, 'count_atoms_in_smiles', None)
        _dynamic_test(self, func is not None, 'Function count_atoms_in_smiles exists', 'Function count_atoms_in_smiles not found')
        if func is None:
            return
        # "ClBr" should count as 2 atoms (Cl, Br)
        result = func("ClBr")
        _dynamic_test(self, result == 2, 'Correctly counts two-letter atom symbols', f"Expected 2 for 'ClBr', got {result}")

    def test_ignores_digits_bonds(self):
        import user_code
        importlib.reload(user_code)
        func = getattr(user_code, 'count_atoms_in_smiles', None)
        _dynamic_test(self, func is not None, 'Function count_atoms_in_smiles exists', 'Function count_atoms_in_smiles not found')
        if func is None:
            return
        # "C1=CC(=O)O" should count as 5 (C, C, C, O, O)
        result = func("C1=CC(=O)O")
        _dynamic_test(self, result == 5, 'Ignores digits, bonds, and parentheses', f"Expected 5 for 'C1=CC(=O)O', got {result}")

    def test_empty_string(self):
        import user_code
        importlib.reload(user_code)
        func = getattr(user_code, 'count_atoms_in_smiles', None)
        _dynamic_test(self, func is not None, 'Function count_atoms_in_smiles exists', 'Function count_atoms_in_smiles not found')
        if func is None:
            return
        result = func("")
        _dynamic_test(self, result == 0, 'Returns 0 for empty SMILES string', f"Expected 0 for empty string, got {result}")

def _dynamic_test(test_case, condition, success_message, failure_message):
    if condition:
        test_case._testMethodName = success_message
        test_case.assertTrue(True, success_message)
    else:
        test_case._testMethodName = failure_message
        test_case.fail(failure_message)

def normalize_text(text):
    text = text.lower()
    text = re.sub(r"\\s{2,}", " ", text)
    text = re.sub(r"\\s*([,:?])\\s*", r"\\1 ", text)
    return text.strip()

def change_var(code: str, var_name: str, value: str) -> str:
    tree = ast.parse(code)
    lines = code.splitlines()
    changed = False
    # Collect all assignment nodes to modify
    assign_nodes = [
        (i, node)
        for i, node in enumerate(tree.body)
        if isinstance(node, ast.Assign)
        and any(isinstance(target, ast.Name) and target.id == var_name for target in node.targets)
    ]

    # If nothing to change, return unmodified code
    if not assign_nodes:
        return code

    # Perform replacements for all matching assignments (from last to first to not break line offsets)
    for i, node in reversed(assign_nodes):
        start_line = node.lineno - 1
        line = lines[start_line]
        indent = ' ' * (len(line) - len(line.lstrip()))
        lines[start_line] = f"{indent}{var_name} = {value}"
        next_line = len(lines)
        for next_node in tree.body[i+1:]:
            if hasattr(next_node, 'lineno'):
                next_line = next_node.lineno - 1
                break
        if next_line > start_line + 1:
            lines[start_line+1:next_line] = []
        changed = True

    return '\\n'.join(lines) if changed else code

if __name__ == "__main__":
    unittest.main()


test_main.py

Dive into the world of chemoinformatics using Python! This course introduces you to essential concepts such as molecular representations, descriptors, similarity, clustering, and QSAR modeling. Through engaging theory and hands-on challenges, you'll learn to analyze chemical data, compute molecular properties, and build predictive models—all with beginner-friendly explanations and real-world examples.

Explore how molecules are represented digitally and learn to parse and interpret these representations using Python.

Learn how to compare molecules, find similar compounds, and group them for drug discovery applications.

Apply chemoinformatics techniques to screen and rank compound libraries for drug discovery.

Challenge: Parse SMILES Strings

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Challenge: Parse SMILES Strings

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