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annotate distance_finder.py @ 15:7b6fd1c273cd draft default tip

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
author bgruening
date Thu, 15 Aug 2024 11:03:49 +0000
parents f697d9601273
children
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1 # Reports distances of ligands to reference points. An example input for the points is:
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2 #
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3 # 5.655 1.497 18.223
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4 # 1.494 -8.367 18.574
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5 # 13.034 6.306 25.232
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6 #
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7 # Data can be space or tab separated but must contain 3 and only 3 numbers for the x, y and z coordinates
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8 #
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9 # That would encode 3 points.
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10 # Each record in the SDF input is read and the closest heavy atom to each of the reference points is recorded as
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11 # a property named distance1 where the numeric part is the index (starting from 1) of the points (in that example
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12 # there would be properties for distance1, distance2 and distance3.
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14 import argparse
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15 import math
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16 import sys
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18 from openbabel import pybel
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21 def log(*args, **kwargs):
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22 """Log output to STDERR"""
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23 print(*args, file=sys.stderr, **kwargs)
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26 def execute(ligands_sdf, points_file, outfile):
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27 """
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28 :param ligands_sdf: A SDF with the 3D molecules to test
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29 :param points_file: A file with the points to consider.
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30 :param outfile: The name of the file for the SDF output
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31 :return:
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32 """
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34 points = []
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36 # read the points
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37 with open(points_file, "r") as f:
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38 for line in f.readlines():
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39 line.strip()
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40 if line:
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41 p = line.split()
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42 if len(p) == 3:
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43 points.append((float(p[0]), float(p[1]), float(p[2])))
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44 log("Read points", p)
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45 continue
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46 log("Failed to read line:", line)
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47 log("Found", len(points), "atom points")
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49 sdf_writer = pybel.Outputfile("sdf", outfile, overwrite=True)
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51 count = 0
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52 for mol in pybel.readfile("sdf", ligands_sdf):
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53 count += 1
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54 if count % 50000 == 0:
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55 log("Processed", count)
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57 try:
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58 # print("Processing mol", mol.title)
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59 clone = pybel.Molecule(mol)
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60 clone.removeh()
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62 coords = []
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63 for atom in clone.atoms:
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64 coords.append(atom.coords)
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66 p = 0
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67 for point in points:
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68 p += 1
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69 distances = []
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70 for i in coords:
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71 # calculates distance based on cartesian coordinates
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72 distance = math.sqrt(
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73 (point[0] - i[0]) ** 2
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74 + (point[1] - i[1]) ** 2
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75 + (point[2] - i[2]) ** 2
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76 )
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77 distances.append(distance)
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78 # log("distance:", distance)
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79 min_distance = min(distances)
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80 # log('Min:', min_distance)
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81 # log(count, p, min_distance)
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82
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83 mol.data["distance" + str(p)] = min_distance
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85 sdf_writer.write(mol)
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87 except Exception as e:
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88 log("Failed to handle molecule: " + str(e))
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89 continue
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91 sdf_writer.close()
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92 log("Wrote", count, "molecules")
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95 def main():
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96 global work_dir
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97
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98 parser = argparse.ArgumentParser(
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99 description="XChem distances - measure distances to particular points"
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100 )
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101 parser.add_argument(
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102 "-i", "--input", help="SDF containing the 3D molecules to score)"
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103 )
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104 parser.add_argument("-p", "--points", help="PDB format file with atoms")
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105 parser.add_argument(
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106 "-o", "--outfile", default="output.sdf", help="File name for results"
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107 )
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108
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109 args = parser.parse_args()
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110 log("XChem distances args: ", args)
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111
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112 execute(args.input, args.points, args.outfile)
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113
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114
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115 if __name__ == "__main__":
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116 main()