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added smith waterman algorithm (#9001)
* added smith waterman algorithm * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * descriptive names for the parameters a and b * doctesting lowercase upcase empty string cases * updated block quot,fixed traceback and doctests * shorter block quote Co-authored-by: Tianyi Zheng <tianyizheng02@gmail.com> * global vars to func params,more doctests * updated doctests * user access to SW params * formating --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Tianyi Zheng <tianyizheng02@gmail.com>
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Belhadj Ahmed Walid
GitHub
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193
dynamic_programming/smith_waterman.py
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193
dynamic_programming/smith_waterman.py
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"""
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https://en.wikipedia.org/wiki/Smith%E2%80%93Waterman_algorithm
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The Smith-Waterman algorithm is a dynamic programming algorithm used for sequence
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alignment. It is particularly useful for finding similarities between two sequences,
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such as DNA or protein sequences. In this implementation, gaps are penalized
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linearly, meaning that the score is reduced by a fixed amount for each gap introduced
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in the alignment. However, it's important to note that the Smith-Waterman algorithm
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supports other gap penalty methods as well.
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"""
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def score_function(
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source_char: str,
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target_char: str,
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match: int = 1,
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mismatch: int = -1,
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gap: int = -2,
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) -> int:
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"""
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Calculate the score for a character pair based on whether they match or mismatch.
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Returns 1 if the characters match, -1 if they mismatch, and -2 if either of the
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characters is a gap.
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>>> score_function('A', 'A')
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1
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>>> score_function('A', 'C')
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-1
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>>> score_function('-', 'A')
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-2
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>>> score_function('A', '-')
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-2
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>>> score_function('-', '-')
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-2
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"""
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if "-" in (source_char, target_char):
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return gap
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return match if source_char == target_char else mismatch
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def smith_waterman(
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query: str,
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subject: str,
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match: int = 1,
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mismatch: int = -1,
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gap: int = -2,
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) -> list[list[int]]:
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"""
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Perform the Smith-Waterman local sequence alignment algorithm.
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Returns a 2D list representing the score matrix. Each value in the matrix
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corresponds to the score of the best local alignment ending at that point.
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>>> smith_waterman('ACAC', 'CA')
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[[0, 0, 0], [0, 0, 1], [0, 1, 0], [0, 0, 2], [0, 1, 0]]
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>>> smith_waterman('acac', 'ca')
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[[0, 0, 0], [0, 0, 1], [0, 1, 0], [0, 0, 2], [0, 1, 0]]
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>>> smith_waterman('ACAC', 'ca')
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[[0, 0, 0], [0, 0, 1], [0, 1, 0], [0, 0, 2], [0, 1, 0]]
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>>> smith_waterman('acac', 'CA')
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[[0, 0, 0], [0, 0, 1], [0, 1, 0], [0, 0, 2], [0, 1, 0]]
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>>> smith_waterman('ACAC', '')
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[[0], [0], [0], [0], [0]]
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>>> smith_waterman('', 'CA')
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[[0, 0, 0]]
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>>> smith_waterman('ACAC', 'CA')
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[[0, 0, 0], [0, 0, 1], [0, 1, 0], [0, 0, 2], [0, 1, 0]]
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>>> smith_waterman('acac', 'ca')
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[[0, 0, 0], [0, 0, 1], [0, 1, 0], [0, 0, 2], [0, 1, 0]]
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>>> smith_waterman('ACAC', 'ca')
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[[0, 0, 0], [0, 0, 1], [0, 1, 0], [0, 0, 2], [0, 1, 0]]
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>>> smith_waterman('acac', 'CA')
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[[0, 0, 0], [0, 0, 1], [0, 1, 0], [0, 0, 2], [0, 1, 0]]
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>>> smith_waterman('ACAC', '')
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[[0], [0], [0], [0], [0]]
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>>> smith_waterman('', 'CA')
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[[0, 0, 0]]
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>>> smith_waterman('AGT', 'AGT')
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[[0, 0, 0, 0], [0, 1, 0, 0], [0, 0, 2, 0], [0, 0, 0, 3]]
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>>> smith_waterman('AGT', 'GTA')
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[[0, 0, 0, 0], [0, 0, 0, 1], [0, 1, 0, 0], [0, 0, 2, 0]]
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>>> smith_waterman('AGT', 'GTC')
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[[0, 0, 0, 0], [0, 0, 0, 0], [0, 1, 0, 0], [0, 0, 2, 0]]
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>>> smith_waterman('AGT', 'G')
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[[0, 0], [0, 0], [0, 1], [0, 0]]
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>>> smith_waterman('G', 'AGT')
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[[0, 0, 0, 0], [0, 0, 1, 0]]
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>>> smith_waterman('AGT', 'AGTCT')
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[[0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0], [0, 0, 2, 0, 0, 0], [0, 0, 0, 3, 1, 1]]
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>>> smith_waterman('AGTCT', 'AGT')
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[[0, 0, 0, 0], [0, 1, 0, 0], [0, 0, 2, 0], [0, 0, 0, 3], [0, 0, 0, 1], [0, 0, 0, 1]]
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>>> smith_waterman('AGTCT', 'GTC')
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[[0, 0, 0, 0], [0, 0, 0, 0], [0, 1, 0, 0], [0, 0, 2, 0], [0, 0, 0, 3], [0, 0, 1, 1]]
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"""
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# make both query and subject uppercase
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query = query.upper()
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subject = subject.upper()
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# Initialize score matrix
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m = len(query)
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n = len(subject)
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score = [[0] * (n + 1) for _ in range(m + 1)]
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kwargs = {"match": match, "mismatch": mismatch, "gap": gap}
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for i in range(1, m + 1):
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for j in range(1, n + 1):
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# Calculate scores for each cell
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match = score[i - 1][j - 1] + score_function(
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query[i - 1], subject[j - 1], **kwargs
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)
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delete = score[i - 1][j] + gap
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insert = score[i][j - 1] + gap
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# Take maximum score
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score[i][j] = max(0, match, delete, insert)
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return score
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def traceback(score: list[list[int]], query: str, subject: str) -> str:
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r"""
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Perform traceback to find the optimal local alignment.
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Starts from the highest scoring cell in the matrix and traces back recursively
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until a 0 score is found. Returns the alignment strings.
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>>> traceback([[0, 0, 0], [0, 0, 1], [0, 1, 0], [0, 0, 2], [0, 1, 0]], 'ACAC', 'CA')
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'CA\nCA'
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>>> traceback([[0, 0, 0], [0, 0, 1], [0, 1, 0], [0, 0, 2], [0, 1, 0]], 'acac', 'ca')
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'CA\nCA'
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>>> traceback([[0, 0, 0], [0, 0, 1], [0, 1, 0], [0, 0, 2], [0, 1, 0]], 'ACAC', 'ca')
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'CA\nCA'
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>>> traceback([[0, 0, 0], [0, 0, 1], [0, 1, 0], [0, 0, 2], [0, 1, 0]], 'acac', 'CA')
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'CA\nCA'
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>>> traceback([[0, 0, 0]], 'ACAC', '')
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''
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"""
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# make both query and subject uppercase
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query = query.upper()
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subject = subject.upper()
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# find the indices of the maximum value in the score matrix
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max_value = float("-inf")
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i_max = j_max = 0
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for i, row in enumerate(score):
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for j, value in enumerate(row):
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if value > max_value:
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max_value = value
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i_max, j_max = i, j
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# Traceback logic to find optimal alignment
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i = i_max
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j = j_max
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align1 = ""
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align2 = ""
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gap = score_function("-", "-")
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# guard against empty query or subject
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if i == 0 or j == 0:
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return ""
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while i > 0 and j > 0:
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if score[i][j] == score[i - 1][j - 1] + score_function(
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query[i - 1], subject[j - 1]
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):
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# optimal path is a diagonal take both letters
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align1 = query[i - 1] + align1
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align2 = subject[j - 1] + align2
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i -= 1
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j -= 1
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elif score[i][j] == score[i - 1][j] + gap:
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# optimal path is a vertical
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align1 = query[i - 1] + align1
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align2 = f"-{align2}"
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i -= 1
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else:
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# optimal path is a horizontal
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align1 = f"-{align1}"
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align2 = subject[j - 1] + align2
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j -= 1
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return f"{align1}\n{align2}"
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if __name__ == "__main__":
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query = "HEAGAWGHEE"
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subject = "PAWHEAE"
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score = smith_waterman(query, subject, match=1, mismatch=-1, gap=-2)
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print(traceback(score, query, subject))
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