Mercurial > repos > bgruening > autodock_vina_prepare_box

annotate calc_vina_box_params.py @ 1:d965076a0cd2 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author bgruening
date Tue, 07 May 2019 13:17:36 -0400
parents 255b6b88be7c
children 93806036668a
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255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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1 import numpy as np
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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2 from rdkit import Chem
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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3 from rdkit.Chem import rdShapeHelpers
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4 import argparse
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5 from random import randint
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255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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8 def get_params(options):
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9 # make sure we have a mol file by initiating rdkit mol object from input
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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10 mol = Chem.MolFromMolFile(options.ligand_path)
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11 if not mol:
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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12 raise IOError
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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14 # get rdkit conformer and compute x,y,z of top and bottom corner of confounding cuboid
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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15 conf = mol.GetConformer()
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16 params = rdShapeHelpers.ComputeConfBox(conf)
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255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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18 # change tuples to arrays
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19 coords1 = np.array(params[0])
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20 coords2 = np.array(params[1])
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22 # get the centre of the box
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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23 center = np.mean((coords1, coords2), axis=0)
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25 # calculate box dimensions
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26 dims = np.abs(coords1 - coords2)
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28 # optionally add buffers in each direction - expansion
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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29 box_dims = [dims[0] + options.bufx, dims[1] + options.bufy, dims[2] + options.bufz]
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d965076a0cd2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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31 # if no seed set, then randomly generate one between 0 and 2**31
d965076a0cd2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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32 if options.seed == None:
d965076a0cd2 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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33 options.seed = randint(0, 2147483647)
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34
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35 with open(options.output, 'w') as f:
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36 f.write(
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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37 """
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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38 size_x = {}
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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39 size_y = {}
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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40 size_z = {}
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41 center_x = {}
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42 center_y = {}
255b6b88be7c planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
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43 center_z = {}
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44 num_modes = 9999
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45 energy_range = 9999
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46 exhaustiveness = {}
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47 cpu = 4
1
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48 seed = {}
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49 """.format(box_dims[0], box_dims[1], box_dims[2], center[0], center[1], center[2], options.exhaustiveness, options.seed)
0
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50 )
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51
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52
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53 if __name__ == "__main__":
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54 parser = argparse.ArgumentParser(description="""
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55 This tool calculates a confounding box around an input ligand (mol file), and uses it to
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56 generate the input parameters for an autodock vina job. The output file can be fed into
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57 the autodock vina tool as an alternative to creating the parameter file manually.
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58
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59 Optionally, you can include a 'buffer' in each of the x,y and z directions (in Å),
0
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60 which will be added to the confounding box in the appropriate direction.
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61 """)
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62 parser.add_argument('--ligand', dest='ligand_path', help='The input ligand (mol file)')
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63 parser.add_argument('--config', dest='output', help='The output file containing calculated params (txt)')
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64 parser.add_argument('--exh', dest='exhaustiveness', default=10, type=int, help='The number of poses '
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65 'to return from docking job')
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66 parser.add_argument('--bufx', dest='bufx', default=0, type=float, help='the buffer in the x direction '
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67 '(float - in angs.)')
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68 parser.add_argument('--bufy', dest='bufy', default=0, type=float, help='the buffer in the y direction '
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69 '(float - in angs.)')
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70 parser.add_argument('--bufz', dest='bufz', default=0, type=float, help='the buffer in the z direction '
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71 '(float - in angs.)')
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72 parser.add_argument('--seed', dest='seed', default=None, type=int, help='Random seed for reproducibility')
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73
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74 options = parser.parse_args()
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75 get_params(options)