Mercurial > repos > bgruening > qed
annotate qed.py @ 3:52a8d34dd08f draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
author | bgruening |
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date | Fri, 30 Jul 2021 12:51:45 +0000 |
parents | ab73abead7fa |
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rev | line source |
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5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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1 #!/usr/bin/env python |
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52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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2 __all__ = ["weights_max", "weights_mean", "weights_none", "default"] |
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5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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3 |
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52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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4 import argparse |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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5 import os |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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6 import re |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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7 import sys |
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5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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8 # General |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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9 from copy import deepcopy |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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10 from math import exp, log |
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52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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11 |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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12 from rdkit import Chem |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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13 # RDKit |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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14 from rdkit.Chem import Descriptors |
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5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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15 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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16 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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17 class SilicosItError(Exception): |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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18 """Base class for exceptions in Silicos-it code""" |
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52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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19 |
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5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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20 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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21 class WrongArgument(SilicosItError): |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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22 """ |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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23 Exception raised when argument to function is not of correct type. |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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24 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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25 Attributes: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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26 function -- function in which error occurred |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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27 msg -- explanation of the error |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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28 """ |
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52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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29 |
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5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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30 def __init__(self, function, msg): |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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31 self.function = function |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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32 self.msg = msg |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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33 |
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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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34 |
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5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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35 def check_filetype(filepath): |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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36 mol = False |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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37 possible_inchi = True |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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38 for line_counter, line in enumerate(open(filepath)): |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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39 if line_counter > 10000: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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40 break |
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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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41 if line.find("$$$$") != -1: |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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42 return "sdf" |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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43 elif line.find("@<TRIPOS>MOLECULE") != -1: |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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44 return "mol2" |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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45 elif line.find("ligand id") != -1: |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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46 return "drf" |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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47 elif possible_inchi and re.findall("^InChI=", line): |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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48 return "inchi" |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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49 elif re.findall("^M\s+END", line): # noqa W605 |
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5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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50 mol = True |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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51 # first line is not an InChI, so it can't be an InChI file |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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52 possible_inchi = False |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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53 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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54 if mol: |
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52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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55 # END can occures before $$$$, so and SDF file will |
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5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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56 # be recognised as mol, if you not using this hack' |
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52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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57 return "mol" |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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58 return "smi" |
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5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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59 |
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52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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60 |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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61 AliphaticRings = Chem.MolFromSmarts("[$([A;R][!a])]") |
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5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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62 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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63 AcceptorSmarts = [ |
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52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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64 "[oH0;X2]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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65 "[OH1;X2;v2]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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66 "[OH0;X2;v2]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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67 "[OH0;X1;v2]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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68 "[O-;X1]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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69 "[SH0;X2;v2]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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70 "[SH0;X1;v2]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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71 "[S-;X1]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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72 "[nH0;X2]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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73 "[NH0;X1;v3]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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74 "[$([N;+0;X3;v3]);!$(N[C,S]=O)]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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75 ] |
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5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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76 Acceptors = [] |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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77 for hba in AcceptorSmarts: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
78 Acceptors.append(Chem.MolFromSmarts(hba)) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
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|
79 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
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|
80 StructuralAlertSmarts = [ |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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81 "*1[O,S,N]*1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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82 "[S,C](=[O,S])[F,Br,Cl,I]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
83 "[CX4][Cl,Br,I]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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changeset
|
84 "[C,c]S(=O)(=O)O[C,c]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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85 "[$([CH]),$(CC)]#CC(=O)[C,c]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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changeset
|
86 "[$([CH]),$(CC)]#CC(=O)O[C,c]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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87 "n[OH]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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88 "[$([CH]),$(CC)]#CS(=O)(=O)[C,c]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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89 "C=C(C=O)C=O", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
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90 "n1c([F,Cl,Br,I])cccc1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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91 "[CH1](=O)", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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changeset
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92 "[O,o][O,o]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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|
93 "[C;!R]=[N;!R]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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94 "[N!R]=[N!R]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
95 "[#6](=O)[#6](=O)", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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96 "[S,s][S,s]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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changeset
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97 "[N,n][NH2]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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changeset
|
98 "C(=O)N[NH2]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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changeset
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99 "[C,c]=S", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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100 "[$([CH2]),$([CH][CX4]),$(C([CX4])[CX4])]=[$([CH2]),$([CH][CX4]),$(C([CX4])[CX4])]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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changeset
|
101 "C1(=[O,N])C=CC(=[O,N])C=C1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
102 "C1(=[O,N])C(=[O,N])C=CC=C1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
103 "a21aa3a(aa1aaaa2)aaaa3", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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104 "a31a(a2a(aa1)aaaa2)aaaa3", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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changeset
|
105 "a1aa2a3a(a1)A=AA=A3=AA=A2", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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106 "c1cc([NH2])ccc1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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|
107 "[Hg,Fe,As,Sb,Zn,Se,se,Te,B,Si,Na,Ca,Ge,Ag,Mg,K,Ba,Sr,Be,Ti,Mo,Mn,Ru,Pd,Ni,Cu,Au,Cd,Al,Ga,Sn,Rh,Tl,Bi,Nb,Li,Pb,Hf,Ho]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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108 "I", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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|
109 "OS(=O)(=O)[O-]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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110 "[N+](=O)[O-]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
111 "C(=O)N[OH]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
112 "C1NC(=O)NC(=O)1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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113 "[SH]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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|
114 "[S-]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
115 "c1ccc([Cl,Br,I,F])c([Cl,Br,I,F])c1[Cl,Br,I,F]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
116 "c1cc([Cl,Br,I,F])cc([Cl,Br,I,F])c1[Cl,Br,I,F]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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|
117 "[CR1]1[CR1][CR1][CR1][CR1][CR1][CR1]1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
118 "[CR1]1[CR1][CR1]cc[CR1][CR1]1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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119 "[CR2]1[CR2][CR2][CR2][CR2][CR2][CR2][CR2]1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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120 "[CR2]1[CR2][CR2]cc[CR2][CR2][CR2]1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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121 "[CH2R2]1N[CH2R2][CH2R2][CH2R2][CH2R2][CH2R2]1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
122 "[CH2R2]1N[CH2R2][CH2R2][CH2R2][CH2R2][CH2R2][CH2R2]1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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123 "C#C", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
124 "[OR2,NR2]@[CR2]@[CR2]@[OR2,NR2]@[CR2]@[CR2]@[OR2,NR2]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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125 "[$([N+R]),$([n+R]),$([N+]=C)][O-]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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126 "[C,c]=N[OH]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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127 "[C,c]=NOC=O", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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128 "[C,c](=O)[CX4,CR0X3,O][C,c](=O)", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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129 "c1ccc2c(c1)ccc(=O)o2", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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130 "[O+,o+,S+,s+]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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131 "N=C=O", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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132 "[NX3,NX4][F,Cl,Br,I]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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|
133 "c1ccccc1OC(=O)[#6]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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134 "[CR0]=[CR0][CR0]=[CR0]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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135 "[C+,c+,C-,c-]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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136 "N=[N+]=[N-]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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137 "C12C(NC(N1)=O)CSC2", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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|
138 "c1c([OH])c([OH,NH2,NH])ccc1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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139 "P", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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140 "[N,O,S]C#N", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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141 "C=C=O", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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142 "[Si][F,Cl,Br,I]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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143 "[SX2]O", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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|
144 "[SiR0,CR0](c1ccccc1)(c2ccccc2)(c3ccccc3)", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
145 "O1CCCCC1OC2CCC3CCCCC3C2", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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|
146 "N=[CR0][N,n,O,S]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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changeset
|
147 "[cR2]1[cR2][cR2]([Nv3X3,Nv4X4])[cR2][cR2][cR2]1[cR2]2[cR2][cR2][cR2]([Nv3X3,Nv4X4])[cR2][cR2]2", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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148 "C=[C!r]C#N", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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149 "[cR2]1[cR2]c([N+0X3R0,nX3R0])c([N+0X3R0,nX3R0])[cR2][cR2]1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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150 "[cR2]1[cR2]c([N+0X3R0,nX3R0])[cR2]c([N+0X3R0,nX3R0])[cR2]1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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151 "[cR2]1[cR2]c([N+0X3R0,nX3R0])[cR2][cR2]c1([N+0X3R0,nX3R0])", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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152 "[OH]c1ccc([OH,NH2,NH])cc1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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153 "c1ccccc1OC(=O)O", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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154 "[SX2H0][N]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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155 "c12ccccc1(SC(S)=N2)", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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156 "c12ccccc1(SC(=S)N2)", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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157 "c1nnnn1C=O", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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158 "s1c(S)nnc1NC=O", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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159 "S1C=CSC1=S", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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160 "C(=O)Onnn", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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161 "OS(=O)(=O)C(F)(F)F", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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162 "N#CC[OH]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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163 "N#CC(=O)", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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164 "S(=O)(=O)C#N", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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165 "N[CH2]C#N", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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166 "C1(=O)NCC1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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167 "S(=O)(=O)[O-,OH]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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168 "NC[F,Cl,Br,I]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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169 "C=[C!r]O", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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170 "[NX2+0]=[O+0]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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171 "[OR0,NR0][OR0,NR0]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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172 "C(=O)O[C,H1].C(=O)O[C,H1].C(=O)O[C,H1]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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173 "[CX2R0][NX3R0]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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174 "c1ccccc1[C;!R]=[C;!R]c2ccccc2", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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175 "[NX3R0,NX4R0,OR0,SX2R0][CX4][NX3R0,NX4R0,OR0,SX2R0]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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176 "[s,S,c,C,n,N,o,O]~[n+,N+](~[s,S,c,C,n,N,o,O])(~[s,S,c,C,n,N,o,O])~[s,S,c,C,n,N,o,O]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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177 "[s,S,c,C,n,N,o,O]~[nX3+,NX3+](~[s,S,c,C,n,N])~[s,S,c,C,n,N]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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178 "[*]=[N+]=[*]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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179 "[SX3](=O)[O-,OH]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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180 "N#N", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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181 "F.F.F.F", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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182 "[R0;D2][R0;D2][R0;D2][R0;D2]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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183 "[cR,CR]~C(=O)NC(=O)~[cR,CR]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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184 "C=!@CC=[O,S]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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185 "[#6,#8,#16][C,c](=O)O[C,c]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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186 "c[C;R0](=[O,S])[C,c]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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187 "c[SX2][C;!R]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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188 "C=C=C", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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189 "c1nc([F,Cl,Br,I,S])ncc1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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190 "c1ncnc([F,Cl,Br,I,S])c1", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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191 "c1nc(c2c(n1)nc(n2)[F,Cl,Br,I])", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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192 "[C,c]S(=O)(=O)c1ccc(cc1)F", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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193 "[15N]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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194 "[13C]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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195 "[18O]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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196 "[34S]", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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197 ] |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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198 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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199 StructuralAlerts = [] |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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200 for smarts in StructuralAlertSmarts: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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201 StructuralAlerts.append(Chem.MolFromSmarts(smarts)) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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202 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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203 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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204 # ADS parameters for the 8 molecular properties: [row][column] |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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205 # rows[8]: MW, ALOGP, HBA, HBD, PSA, ROTB, AROM, ALERTS |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
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206 # columns[7]: A, B, C, D, E, F, DMAX |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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207 # ALOGP parameters from Gregory Gerebtzoff (2012, Roche) |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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208 pads1 = [ |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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209 [ |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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210 2.817065973, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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211 392.5754953, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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212 290.7489764, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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213 2.419764353, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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214 49.22325677, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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215 65.37051707, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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216 104.9805561, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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217 ], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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218 [ |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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219 0.486849448, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
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220 186.2293718, |
52a8d34dd08f
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221 2.066177165, |
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222 3.902720615, |
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changeset
|
223 1.027025453, |
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225 145.4314800, |
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227 [ |
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229 160.4605972, |
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254 [ |
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281 ] |
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284 [ |
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286 392.5754953, |
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299 0.576295591, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
300 131.3186604, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
301 ], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
302 [ |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
303 2.948620388, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
304 160.4605972, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
305 3.615294657, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
306 4.435986202, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
307 0.290141953, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
308 1.300669958, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
309 148.7763046, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
310 ], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
311 [ |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
312 1.618662227, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
313 1010.051101, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
314 0.985094388, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
315 0.000000001, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
316 0.713820843, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
317 0.920922555, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
318 258.1632616, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
319 ], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
320 [ |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
321 1.876861559, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
322 125.2232657, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
323 62.90773554, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
324 87.83366614, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
325 12.01999824, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
326 28.51324732, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
327 104.5686167, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
328 ], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
329 [ |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
330 0.010000000, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
331 272.4121427, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
332 2.558379970, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
333 1.565547684, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
334 1.271567166, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
335 2.758063707, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
336 105.4420403, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
337 ], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
338 [ |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
339 3.217788970, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
340 957.7374108, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
341 2.274627939, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
342 0.000000001, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
343 1.317690384, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
344 0.375760881, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
345 312.3372610, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
346 ], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
347 [ |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
348 0.010000000, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
349 1199.094025, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
350 -0.09002883, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
351 0.000000001, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
352 0.185904477, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
353 0.875193782, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
354 417.7253140, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
355 ], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
356 ] |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
357 |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
358 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
359 def ads(x, a, b, c, d, e, f, dmax): |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
360 return ( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
361 a |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
362 + ( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
363 b |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
364 / (1 + exp(-1 * (x - c + d / 2) / e)) |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
365 * (1 - 1 / (1 + exp(-1 * (x - c - d / 2) / f))) |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
366 ) |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
367 ) / dmax |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
368 |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
369 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
370 def properties(mol): |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
371 """ |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
372 Calculates the properties that are required to calculate the QED descriptor. |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
373 """ |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
374 matches = [] |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
375 if mol is None: |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
376 raise WrongArgument("properties(mol)", "mol argument is 'None'") |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
377 x = [0] * 9 |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
378 x[0] = Descriptors.MolWt(mol) # MW |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
379 x[1] = Descriptors.MolLogP(mol) # ALOGP |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
380 for hba in Acceptors: # HBA |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
381 if mol.HasSubstructMatch(hba): |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
382 matches = mol.GetSubstructMatches(hba) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
383 x[2] += len(matches) |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
384 x[3] = Descriptors.NumHDonors(mol) # HBD |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
385 x[4] = Descriptors.TPSA(mol) # PSA |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
386 x[5] = Descriptors.NumRotatableBonds(mol) # ROTB |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
387 x[6] = Chem.GetSSSR(Chem.DeleteSubstructs(deepcopy(mol), AliphaticRings)) # AROM |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
388 for alert in StructuralAlerts: # ALERTS |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
389 if mol.HasSubstructMatch(alert): |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
390 x[7] += 1 |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
391 ro5_failed = 0 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
392 if x[3] > 5: |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
393 ro5_failed += 1 # HBD |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
394 if x[2] > 10: |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
395 ro5_failed += 1 # HBA |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
396 if x[0] >= 500: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
397 ro5_failed += 1 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
398 if x[1] > 5: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
399 ro5_failed += 1 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
400 x[8] = ro5_failed |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
401 return x |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
402 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
403 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
404 def qed(w, p, gerebtzoff): |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
405 d = [0.00] * 8 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
406 if gerebtzoff: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
407 for i in range(0, 8): |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
408 d[i] = ads( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
409 p[i], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
410 pads1[i][0], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
411 pads1[i][1], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
412 pads1[i][2], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
413 pads1[i][3], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
414 pads1[i][4], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
415 pads1[i][5], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
416 pads1[i][6], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
417 ) |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
418 else: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
419 for i in range(0, 8): |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
420 d[i] = ads( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
421 p[i], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
422 pads2[i][0], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
423 pads2[i][1], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
424 pads2[i][2], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
425 pads2[i][3], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
426 pads2[i][4], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
427 pads2[i][5], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
428 pads2[i][6], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
429 ) |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
430 t = 0.0 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
431 for i in range(0, 8): |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
432 t += w[i] * log(d[i]) |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
433 return exp(t / sum(w)) |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
434 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
435 |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
436 def weights_max(mol, gerebtzoff=True, props=False): |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
437 """ |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
438 Calculates the QED descriptor using maximal descriptor weights. |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
439 If props is specified we skip the calculation step and use the props-list of properties. |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
440 """ |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
441 if not props: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
442 props = properties(mol) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
443 return qed([0.50, 0.25, 0.00, 0.50, 0.00, 0.50, 0.25, 1.00], props, gerebtzoff) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
444 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
445 |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
446 def weights_mean(mol, gerebtzoff=True, props=False): |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
447 """ |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
448 Calculates the QED descriptor using average descriptor weights. |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
449 If props is specified we skip the calculation step and use the props-list of properties. |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
450 """ |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
451 if not props: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
452 props = properties(mol) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
453 return qed([0.66, 0.46, 0.05, 0.61, 0.06, 0.65, 0.48, 0.95], props, gerebtzoff) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
454 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
455 |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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diff
changeset
|
456 def weights_none(mol, gerebtzoff=True, props=False): |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
457 """ |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
458 Calculates the QED descriptor using unit weights. |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
459 If props is specified we skip the calculation step and use the props-list of properties. |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
460 """ |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
461 if not props: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
462 props = properties(mol) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
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|
463 return qed([1.00, 1.00, 1.00, 1.00, 1.00, 1.00, 1.00, 1.00], props, gerebtzoff) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
464 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
465 |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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changeset
|
466 def default(mol, gerebtzoff=True): |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
467 """ |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
468 Calculates the QED descriptor using average descriptor weights and Gregory Gerebtzoff parameters. |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
469 """ |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
470 return weights_mean(mol, gerebtzoff) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
471 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
472 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
473 if __name__ == "__main__": |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
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|
474 parser = argparse.ArgumentParser() |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
475 parser.add_argument( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
476 "-i", "--input", required=True, help="path to the input file name" |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
477 ) |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
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|
478 parser.add_argument( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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diff
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|
479 "-m", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
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|
480 "--method", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
481 dest="method", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
482 choices=["max", "mean", "unweighted"], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
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|
483 default="mean", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
484 help="Specify the method you want to use.", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
485 ) |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
486 parser.add_argument( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
487 "--iformat", help="Input format. It must be supported by openbabel." |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
488 ) |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
489 parser.add_argument( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
490 "-o", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
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|
491 "--outfile", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
492 type=argparse.FileType("w+"), |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
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|
493 default=sys.stdout, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
494 help="path to the result file, default it sdtout", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
495 ) |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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diff
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|
496 parser.add_argument( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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changeset
|
497 "--header", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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|
498 dest="header", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
499 action="store_true", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
500 default=False, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
501 help="Write header line.", |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
502 ) |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
503 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
504 args = parser.parse_args() |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
505 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
506 # Elucidate filetype and open supplier |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
507 ifile = os.path.abspath(args.input) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
508 if not os.path.isfile(ifile): |
1
ab73abead7fa
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
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diff
changeset
|
509 print("Error: ", ifile, " is not a file or cannot be found.") |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
510 sys.exit(1) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
511 if not os.path.exists(ifile): |
1
ab73abead7fa
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
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diff
changeset
|
512 print("Error: ", ifile, " does not exist or cannot be found.") |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
513 sys.exit(1) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
514 if not os.access(ifile, os.R_OK): |
1
ab73abead7fa
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
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diff
changeset
|
515 print("Error: ", ifile, " is not readable.") |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
516 sys.exit(1) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
517 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
518 if not args.iformat: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
519 # try to guess the filetype |
1
ab73abead7fa
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
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diff
changeset
|
520 filetype = check_filetype(ifile) |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
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|
521 else: |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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changeset
|
522 filetype = args.iformat # sdf or smi |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
523 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
524 """ |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
525 We want to store the original SMILES in the output. So in case of a SMILES file iterate over the file and convert each line separate. |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
526 """ |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
527 if filetype == "sdf": |
1
ab73abead7fa
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
0
diff
changeset
|
528 supplier = Chem.SDMolSupplier(ifile) |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
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changeset
|
529 # Process file |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
530 if args.header: |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
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diff
changeset
|
531 args.outfile.write( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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|
532 "MW\tALOGP\tHBA\tHBD\tPSA\tROTB\tAROM\tALERTS\tLRo5\tQED\tNAME\n" |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
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|
533 ) |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
534 count = 0 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
535 for mol in supplier: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
536 count += 1 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
537 if mol is None: |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
538 print( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
539 "Warning: skipping molecule ", count, " and continuing with next." |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
540 ) |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
541 continue |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
542 props = properties(mol) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
543 |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
544 if args.method == "max": |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
545 calc_qed = weights_max(mol, True, props) |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
546 elif args.method == "unweighted": |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
547 calc_qed = weights_none(mol, True, props) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
548 else: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
549 calc_qed = weights_mean(mol, True, props) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
550 |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
551 args.outfile.write( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
552 "%.2f\t%.3f\t%d\t%d\t%.2f\t%d\t%d\t%d\t%s\t%.3f\t%-s\n" |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
553 % ( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
554 props[0], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
555 props[1], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
556 props[2], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
557 props[3], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
558 props[4], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
559 props[5], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
560 props[6], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
561 props[7], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
562 props[8], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
563 calc_qed, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
564 mol.GetProp("_Name"), |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
565 ) |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
566 ) |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
567 elif filetype == "smi": |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
568 supplier = Chem.SmilesMolSupplier(ifile, " \t", 0, 1, False, True) |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
569 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
570 # Process file |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
571 if args.header: |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
572 args.outfile.write( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
573 "MW\tALOGP\tHBA\tHBD\tPSA\tROTB\tAROM\tALERTS\tLRo5\tQED\tNAME\tSMILES\n" |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
574 ) |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
575 count = 0 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
576 for line in open(ifile): |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
577 tokens = line.strip().split("\t") |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
578 if len(tokens) > 1: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
579 smiles, title = tokens |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
580 else: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
581 smiles = tokens[0] |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
582 title = "" |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
583 mol = Chem.MolFromSmiles(smiles) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
584 count += 1 |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
585 if mol is None: |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
586 print( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
587 "Warning: skipping molecule ", count, " and continuing with next." |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
588 ) |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
589 continue |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
590 props = properties(mol) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
591 |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
592 if args.method == "max": |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
593 calc_qed = weights_max(mol, True, props) |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
594 elif args.method == "unweighted": |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
595 calc_qed = weights_none(mol, True, props) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
596 else: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
597 calc_qed = weights_mean(mol, True, props) |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
598 |
3
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
599 args.outfile.write( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
600 "%.2f\t%.3f\t%d\t%d\t%.2f\t%d\t%d\t%d\t%s\t%.3f\t%-s\t%s\n" |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
601 % ( |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
602 props[0], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
603 props[1], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
604 props[2], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
605 props[3], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
606 props[4], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
607 props[5], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
608 props[6], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
609 props[7], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
610 props[8], |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
611 calc_qed, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
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612 title, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
613 smiles, |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
614 ) |
52a8d34dd08f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 943ff93be2257426d69a8406ed55c838495ecf3f"
bgruening
parents:
1
diff
changeset
|
615 ) |
0
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
616 else: |
5ccd3a432785
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
bgruening
parents:
diff
changeset
|
617 sys.exit("Error: unknown file-type: %s" % filetype) |