Delete code/add_3Dalignment.py

code/add_3Dalignment.py

@@ -1,284 +0,0 @@
-"""
-This code file produces alignments between the structure and the sequence for a given protein.
-
-"""
-
-import math
-import glob
-import numpy as np
-from Bio import Align
-import gzip
-from pathlib import Path
-from Bio.Align import substitution_matrices
-aligner = Align.PairwiseAligner()
-def convert_non_standard_amino_acids(sequence):
-    """
-    Convert non-standard or ambiguous amino acid codes to their closest relatives.
-    """
-
-    # Define a dictionary to map non-standard codes to standard amino acids
-    conversion_dict = {
-        'B': 'D',  # Aspartic Acid (D) is often used for B (Asx)
-        'Z': 'E',  # Glutamic Acid (E) is often used for Z (Glx)
-        'X': 'A',  # Alanine (A) is a common placeholder for unknown/ambiguous
-        'U': 'C',  # Cysteine (C) is often used for Selenocysteine (U)
-        'J': 'L',  # Leucine (L) is often used for J (Leu/Ile)
-        'O': 'K',  # Lysine (K) is often used for O (Pyrrolysine)
-        # '*' or 'Stop' represents a stop codon; you may replace with '' to remove
-        '*': '',
-    }
-
-    # Replace non-standard codes with their closest relatives
-    converted_sequence = ''.join([conversion_dict.get(aa, aa) for aa in sequence])
-
-    return converted_sequence
-def distance(x1, y1, z1, x2, y2, z2):
-    d = math.sqrt(math.pow(x2 - x1, 2) +
-                  math.pow(y2 - y1, 2) +
-                  math.pow(z2 - z1, 2) * 1.0)
-    return d
-
-
-def find_distance(coordMut, coordAnnot):
-    if coordMut != np.NaN:
-        try:
-            dist = distance(float(coordMut[0]), float(coordMut[1]), float(coordMut[2]), float(coordAnnot[0]),
-                            float(coordAnnot[1]), float(coordAnnot[2]))
-            return "%.2f" % dist
-        except:
-            ValueError
-            dist = 'nan'
-            return dist
-    else:
-        return np.NaN
-
-
-def threeToOne(variant):
-    if variant == "ALA":
-        variant = "A"
-    elif variant == "ARG":
-        variant = "R"
-    elif variant == "VAL":
-        variant = "V"
-    elif variant == "GLU":
-        variant = "E"
-    elif variant == "PRO":
-        variant = "P"
-    elif variant == "LEU":
-        variant = "L"
-    elif variant == "GLY":
-        variant = "G"
-    elif variant == "ASN":
-        variant = "N"
-    elif variant == "SER":
-        variant = "S"
-    elif variant == "GLN":
-        variant = "Q"
-    elif variant == "THR":
-        variant = "T"
-    elif variant == "MET":
-        variant = "M"
-    elif variant == "LYS":
-        variant = "K"
-    elif variant == "ASP":
-        variant = "D"
-    elif variant == "ILE":
-        variant = "I"
-    elif variant == "PHE":
-        variant = "F"
-    elif variant == "TRP":
-        variant = "W"
-    elif variant == "TYR":
-        variant = "Y"
-    elif variant == "HIS":
-        variant = "H"
-    elif variant == "CYS":
-        variant = "C"
-    elif variant == 'UNK':
-        variant = 'X'
-    elif variant == 'ASX':
-        variant = 'O'
-    return (variant)
-
-
-def get_coords(annot, alignments, coords, resnums_for_sasa, mode):
-    if mode == 1:
-        for alignment in alignments[0]:
-            alignment = (str(alignment).strip().split('\n'))
-            startGap = 0
-            if alignment[0].startswith('.'):
-                for k in alignment[0]:
-                    if k == '.' or k == '-':
-                        startGap += 1
-                    else:
-                        break
-            countGap = startGap
-            countResidue = 0
-            for j in alignment[0][startGap:]:
-                if j == '.' or j == '-':
-                    countGap += 1
-                else:
-                    countResidue += 1
-                if countResidue == float(annot):
-                    break
-            countGap_pdb = 0
-            countResidue_pdb = 0
-            for m in alignment[2][0:countResidue + countGap - 1]:
-                if m == '.' or m == '-':
-                    countGap_pdb += 1
-            posAtom = countResidue + countGap - countGap_pdb
-
-            realpdbStart = 0
-            for j in alignment[2]:
-                if j == '.' or j == '-':
-                    realpdbStart += 1
-                else:
-                    break
-
-            if (alignment[2][countResidue + countGap - 1] != '-') and (float(annot) >= float(realpdbStart) + 1):
-                try:
-                    coordinates = alignments[1]
-                    residue_numbers = alignments[2]
-                    coordWeWant = coordinates[posAtom - 1]
-                    residue_number_we_want = residue_numbers[posAtom - 1]
-
-                except:
-                    IndexError
-                    coordWeWant = 'nan'
-            else:
-                coordWeWant = 'nan'
-            return coordWeWant, posAtom, residue_number_we_want
-    if mode == 2:
-        if annot != 'nan':
-            if int(annot) <= 1400:
-                alignment = (str(alignments).strip().split('\n'))
-                startGap = 0
-                if alignment[0].startswith('.'):
-                    for k in alignment[0]:
-                        if k == '.' or k == '-':
-                            startGap += 1
-                        else:
-                            break
-                countGap = startGap
-                countResidue = 0
-                for j in alignment[0][startGap:]:
-                    if j == '.' or j == '-':
-                        countGap += 1
-                    else:
-                        countResidue += 1
-                    if countResidue == float(annot):
-                        break
-                countGap_pdb = 0
-                countResidue_pdb = 0
-                for m in alignment[2][0:countResidue + countGap - 1]:
-                    if m == '.' or m == '-':
-                        countGap_pdb += 1
-                posAtom = countResidue + countGap - countGap_pdb
-                realpdbStart = 0
-                for j in alignment[2]:
-                    if j == '.' or j == '-':
-                        realpdbStart += 1
-                    else:
-                        break
-                if len(alignment[2]) > (countResidue + countGap - 1):
-                    if (alignment[2][countResidue + countGap - 1] != '-') and (float(annot) >= float(realpdbStart) + 1):
-                        try:
-                            coordinates = coords
-                            residue_numbers = resnums_for_sasa
-                            coordWeWant = coordinates[posAtom - 1]
-                            residue_number_we_want = residue_numbers[posAtom - 1]
-                        except:
-                            IndexError
-                            coordWeWant = 'nan'
-                            residue_number_we_want = 'nan'
-                    else:
-                        coordWeWant = 'nan'
-                        residue_number_we_want = 'nan'
-                    return coordWeWant, posAtom, residue_number_we_want
-                else:
-                    coordWeWant = 'nan'
-                    residue_number_we_want = 'nan'
-                    return coordWeWant, posAtom, residue_number_we_want
-            else:
-                return np.NaN, np.NaN, np.NaN
-        else:
-            return np.NaN, np.NaN, np.NaN
-
-
-def get_alignments_3D(identifier, model_num, pdb_path, pdbSequence, source, chain, pdbID, mode, path_3D_alignment,file_format = 'gzip'):
-    pdbSequence = convert_non_standard_amino_acids(pdbSequence)
-    if mode == 1:
-        atomSequence = ''
-        coords = []
-        resnums_for_sasa = []
-        with open(pdb_path, encoding="utf8") as f:
-            for line in f.readlines():
-                if source != 'MODBASE':
-                    if line[0:4].strip() == 'ATOM' and line[13:15].strip() == 'CA' and line[21].upper() == chain.upper():
-                        atomSequence += threeToOne(line[17:20].strip())
-                        coords.append([line[31:38].strip(), line[39:46].strip(), line[47:54].strip()])
-                        resnums_for_sasa.append(line[22:26].strip())
-                    elif line[0:4].strip() == 'ATOM' and line[13:15].strip() == 'CA' and line[21] == ' ':
-                        atomSequence += threeToOne(line[17:20].strip())
-                        coords.append([line[31:38].strip(), line[39:46].strip(), line[47:54].strip()])
-                        resnums_for_sasa.append(line[22:26].strip())
-                else:
-                    if line[0:7].strip() == 'ATOM' and line[13:15].strip() == 'CA':
-                        atomSequence += threeToOne(line[17:20].strip())
-                        coords.append([line[31:38].strip(), line[39:46].strip(), line[47:54].strip()])
-                        resnums_for_sasa.append(line[22:26].strip())
-
-        f = open(Path(path_3D_alignment / f'{identifier}_{pdbID}_{str(chain)}_alignment.txt'),"w")
-        atomSequence = convert_non_standard_amino_acids(atomSequence)
-
-        aligner.mode = 'local'
-        aligner.substitution_matrix = substitution_matrices.load("BLOSUM62")
-        aligner.open_gap_score = -11
-        aligner.extend_gap_score = -1
-        alignments = aligner.align(pdbSequence, atomSequence)
-        alignments = (list(alignments))
-        for alignment in alignments:
-            f.write(str(alignment))
-            f.write('\n')
-            f.write('\n')
-        return alignments, coords, resnums_for_sasa
-    elif mode==2:
-            atomSequence = ''
-            coords = []
-            resnums_for_sasa = []
-            if file_format == 'txt':
-                with open(name, encoding="utf8") as f:
-                    for line in f.readlines():
-                        if line[0:4].strip() == 'ATOM' and line[13:15].strip() == 'CA':
-                            atomSequence += threeToOne(line[17:20].strip())
-                            coords.append([line[31:38].strip(), line[39:46].strip(), line[47:54].strip()])
-                            resnums_for_sasa.append(line[22:26].strip())
-                        elif line[0:4].strip() == 'ATOM' and line[13:15].strip() == 'CA' and line[21] == ' ':
-                            atomSequence += threeToOne(line[17:20].strip())
-                            coords.append([line[31:38].strip(), line[39:46].strip(), line[47:54].strip()])
-                            resnums_for_sasa.append(line[22:26].strip())
-            elif file_format == 'gzip':
-                with gzip.open(pdb_path, mode='rb') as f:
-                    for line in f:
-                        line = line.decode()
-                        if line[0:4].strip() == 'ATOM' and line[13:15].strip() == 'CA':
-                            atomSequence += threeToOne(line[17:20].strip())
-                            coords.append([line[31:38].strip(), line[39:46].strip(), line[47:54].strip()])
-                            resnums_for_sasa.append(line[22:26].strip())
-                        elif line[0:4].strip() == 'ATOM' and line[13:15].strip() == 'CA' and line[21] == ' ':
-                            atomSequence += threeToOne(line[17:20].strip())
-                            coords.append([line[31:38].strip(), line[39:46].strip(), line[47:54].strip()])
-                            resnums_for_sasa.append(line[22:26].strip())
-            f = open(Path(path_3D_alignment / f'{identifier}_{str(model_num)}_3Dalignment.txt'),"w")
-            aligner.mode = 'local'
-            aligner.substitution_matrix = substitution_matrices.load("BLOSUM62")
-            aligner.open_gap_score = -11
-            aligner.extend_gap_score = -1
-            atomSequence = convert_non_standard_amino_acids(atomSequence)
-            alignments = aligner.align(pdbSequence, atomSequence)
-            alignments = (list(alignments))
-            for alignment in alignments:
-                f.write(str(alignment))
-                f.write('\n')
-                f.write('\n')
-            return alignments, coords, resnums_for_sasa