Mercurial > repos > tduigou > retrorules
annotate query.py @ 3:95b4196b4ded draft
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
| author | tduigou |
|---|---|
| date | Mon, 15 Sep 2025 12:59:58 +0000 |
| parents | 58bbbff358d6 |
| children | 815748762646 |
| rev | line source |
|---|---|
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6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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1 import argparse |
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6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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2 import json |
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6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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3 import logging |
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6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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4 import sys |
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3
95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
changeset
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5 from typing import Dict, Tuple |
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0
6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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6 |
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6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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7 import requests |
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6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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8 |
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3
95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
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9 BASE_URL = "https://retrorules.org/api" |
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0
6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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10 |
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6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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11 |
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3
95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
changeset
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12 def from_templates( |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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13 smarts_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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14 template_ids_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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15 reaction_ids_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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16 datasets_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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17 chemical_domain_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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18 ec_number_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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19 min_radius_int: int, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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20 valid_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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21 dedup_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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22 limit_int: int, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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23 offset_int: int, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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24 ) -> Tuple: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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25 url = f"{BASE_URL}/templates" |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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26 params = [] |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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27 if smarts_str: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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28 params.append(("q", smarts_str)) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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29 if template_ids_str: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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30 params.append(("template_ids", ",".join(template_ids_str))) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
|
31 if reaction_ids_str: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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32 params.append(("reaction_ids", ",".join(reaction_ids_str))) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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33 if datasets_str and datasets_str != "any": |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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34 params.append(("datasets", datasets_str)) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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35 if chemical_domain_str and chemical_domain_str != "any": |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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36 params.append(("chemical_domain", chemical_domain_str)) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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37 if ec_number_str: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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38 params.append(("ec", ec_number_str)) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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39 if min_radius_int is not None: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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40 params.append(("min_radius", str(min_radius_int))) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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41 if valid_str and valid_str != "any": |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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42 params.append(("valid", valid_str)) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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43 if dedup_str and dedup_str != "any": |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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44 params.append(("dedup", dedup_str)) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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45 if limit_int: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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46 params.append(("limit", str(limit_int))) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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47 if offset_int: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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48 params.append(("offset", str(offset_int))) |
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0
6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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49 return url, params |
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6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
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50 |
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3
95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
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51 def from_templates_summary(template_id_str: str) -> Tuple: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
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52 url = f"{BASE_URL}/templates/{template_id_str}/summary" |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
changeset
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53 params = {} |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
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54 return url, params |
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0
6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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55 |
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3
95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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56 def from_templates_sources(template_id_str: str) -> Tuple: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
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57 url = f"{BASE_URL}/templates/{template_id_str}/sources" |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
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58 params = {} |
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0
6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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59 return url, params |
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6d20407d9a72
planemo upload for repository https://github.com/brsynth/galaxytools commit ccd77691de09b70e3048dca6be832dd93964c635-dirty
tduigou
parents:
diff
changeset
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60 |
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3
95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
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61 def from_templates_count( |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
changeset
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62 smarts_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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63 template_ids_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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64 reaction_ids_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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65 datasets_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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66 chemical_domain_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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67 ec_number_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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68 min_radius_int: int, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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69 valid_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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70 dedup_str: str, |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
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71 ) -> Tuple: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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72 url = f"{BASE_URL}/templates_count" |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
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73 params = [] |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
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74 if smarts_str: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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75 params.append(("q", smarts_str)) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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76 if template_ids_str: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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77 params.append(("template_ids", ",".join(template_ids_str))) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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78 if reaction_ids_str: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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79 params.append(("reaction_ids", ",".join(reaction_ids_str))) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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80 if datasets_str and datasets_str != "any": |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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81 params.append(("datasets", datasets_str)) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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82 if chemical_domain_str and chemical_domain_str != "any": |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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83 params.append(("chemical_domain", chemical_domain_str)) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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84 if ec_number_str: |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
2
diff
changeset
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85 params.append(("ec", ec_number_str)) |
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95b4196b4ded
planemo upload for repository https://github.com/brsynth/galaxytools commit 5e85823d729e9e09adf66ccfb7c47701077dccff-dirty
tduigou
parents:
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diff
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86 if min_radius_int is not None: |
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87 params.append(("min_radius", str(min_radius_int))) |
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88 if valid_str and valid_str != "any": |
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89 params.append(("valid", valid_str)) |
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90 if dedup_str and dedup_str != "any": |
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91 params.append(("dedup", dedup_str)) |
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92 return url, params |
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93 |
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94 def from_templates_export( |
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95 generation_token_str: str, |
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96 smarts_str: str, |
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97 template_ids_str: str, |
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98 reaction_ids_str: str, |
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99 datasets_str: str, |
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100 chemical_domain_str: str, |
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101 ec_number_str: str, |
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102 min_radius_int: int, |
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103 valid_str: str, |
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104 dedup_str: str, |
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105 ) -> Tuple: |
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106 url = f"{BASE_URL}/templates_export" |
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107 params = [] |
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108 if generation_token_str: |
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109 params.append(("gen_token", generation_token_str)) |
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110 if smarts_str: |
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111 params.append(("q", smarts_str)) |
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112 if template_ids_str: |
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113 params.append(("template_ids", ",".join(template_ids_str))) |
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114 if reaction_ids_str: |
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115 params.append(("reaction_ids", ",".join(reaction_ids_str))) |
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116 if datasets_str and datasets_str != "any": |
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117 params.append(("datasets", datasets_str)) |
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118 if chemical_domain_str and chemical_domain_str != "any": |
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119 params.append(("chemical_domain", chemical_domain_str)) |
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120 if ec_number_str: |
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121 params.append(("ec", ec_number_str)) |
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122 if min_radius_int is not None: |
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123 params.append(("min_radius", str(min_radius_int))) |
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124 if valid_str and valid_str != "any": |
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125 params.append(("valid", valid_str)) |
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126 if dedup_str and dedup_str != "any": |
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127 params.append(("dedup", dedup_str)) |
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128 return url, params |
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129 |
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130 def query(url: str, params: Dict): |
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131 response = requests.get(url, params=params) |
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132 response.raise_for_status() |
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133 return response |
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134 |
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135 def write_json(path: str, data: Dict): |
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136 with open(path, "w") as fd: |
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137 json.dump(data, fd, indent=4) |
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138 |
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139 def write_tab(path: str, data: str): |
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140 with open(path, "w") as fd: |
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141 fd.write(data) |
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142 |
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143 def main(): |
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144 parser = argparse.ArgumentParser( |
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145 description="Query RetroRules API via command-line endpoints." |
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146 ) |
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2
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147 subparsers = parser.add_subparsers(dest="command") |
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148 |
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149 # Subcommand: templates |
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150 parser_tem = subparsers.add_parser("templates", help="From templates") |
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151 parser_tem.add_argument("--input-smarts-str", help="Exact SMARTS") |
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152 parser_tem.add_argument( |
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153 "--input-template-ids-str", |
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154 nargs="*", |
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155 help="Space separated list of template IDs", |
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156 ) |
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157 parser_tem.add_argument( |
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158 "--input-reaction-ids-str", |
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159 nargs="*", |
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160 help="Space separated list of reaction IDs", |
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161 ) |
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162 parser_tem.add_argument( |
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163 "--input-datasets-str", |
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164 default="any", |
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165 choices=["any", "metanetx", "rhea", "uspto"], |
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166 help="Select a specific database", |
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167 ) |
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168 parser_tem.add_argument( |
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169 "--input-chemical-domain-str", |
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170 default="any", |
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171 choices=["any", "biochem", "orgchem"], |
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172 ) |
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173 parser_tem.add_argument( |
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174 "--input-ec-number-str", |
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175 help="EC number to filter templates", |
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176 ) |
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177 parser_tem.add_argument( |
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178 "--input-min-radius-int", |
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179 type=int, |
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180 help="Single radius of the template", |
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181 ) |
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182 parser_tem.add_argument( |
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183 "--input-valid-str", |
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184 default="true", |
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185 choices=["any", "true", "false"], |
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186 help="By default only valid templates are returned", |
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187 ) |
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188 parser_tem.add_argument( |
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189 "--input-dedup-str", |
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190 default="true", |
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191 choices=["true", "false"], |
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192 help="By default deduplicated templates are returned", |
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193 ) |
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194 parser_tem.add_argument( |
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195 "--input-limit-int", |
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196 type=int, |
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197 help="Limit number of returned templates", |
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198 ) |
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199 parser_tem.add_argument( |
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200 "--input-offset-int", |
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201 type=int, |
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202 help="Offset the list of returned templates", |
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203 ) |
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204 parser_tem.add_argument( |
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205 "--output-data-json", |
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206 required=True, |
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207 help="Path to output JSON file", |
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208 ) |
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209 |
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210 # Subcommand: templates-summary |
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211 parser_tem_sum = subparsers.add_parser("templates-summary", help="From templates-summary") |
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212 parser_tem_sum.add_argument("--input-template-id-str", required=True, help="Template ID") |
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213 parser_tem_sum.add_argument( |
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214 "--output-data-json", |
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215 required=True, |
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216 help="Path to output JSON file", |
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217 ) |
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218 |
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219 # Subcommand: templates-sources |
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220 parser_tem_sou = subparsers.add_parser("templates-sources", help="From templates-sources") |
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221 parser_tem_sou.add_argument("--input-template-id-str", required=True, help="Template ID") |
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222 parser_tem_sou.add_argument( |
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223 "--output-data-json", |
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224 required=True, |
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225 help="Path to output JSON file", |
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226 ) |
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227 |
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228 # Subcommand: templates-count |
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229 parser_cou = subparsers.add_parser("templates-count", help="From templates-count") |
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230 parser_cou.add_argument("--input-smarts-str", help="Exact SMARTS") |
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231 parser_cou.add_argument( |
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232 "--input-template-ids-str", |
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233 nargs="*", |
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234 help="Space separated list of template IDs", |
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235 ) |
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236 parser_cou.add_argument( |
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237 "--input-reaction-ids-str", |
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238 nargs="*", |
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239 help="Space separated list of reaction IDs", |
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240 ) |
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241 parser_cou.add_argument( |
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242 "--input-datasets-str", |
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243 default="any", |
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244 choices=["any", "metanetx", "rhea", "uspto"], |
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245 help="Select a specific database", |
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246 ) |
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247 parser_cou.add_argument( |
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248 "--input-chemical-domain-str", |
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249 default="any", |
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250 choices=["any", "biochem", "orgchem"], |
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251 ) |
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252 parser_cou.add_argument( |
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253 "--input-ec-number-str", |
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254 help="EC number to filter templates", |
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255 ) |
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256 parser_cou.add_argument( |
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257 "--input-min-radius-int", |
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258 type=int, |
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259 help="Single radius of the template", |
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260 ) |
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261 parser_cou.add_argument( |
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262 "--input-valid-str", |
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263 default="true", |
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264 choices=["any", "true", "false"], |
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265 help="By default only valid templates are returned", |
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266 ) |
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267 parser_cou.add_argument( |
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268 "--input-dedup-str", |
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269 default="true", |
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270 choices=["true", "false"], |
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271 help="By default deduplicated templates are returned", |
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272 ) |
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273 parser_cou.add_argument( |
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274 "--output-data-json", |
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275 required=True, |
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276 help="Path to output JSON file", |
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277 ) |
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278 |
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279 # Subcommand: templates-export |
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280 parser_exp = subparsers.add_parser("templates-export", help="From templates-export") |
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281 parser_exp.add_argument( |
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282 "--input-generation-token-str", |
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283 help="Generation token from RetroRules web interface", |
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284 ) |
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285 parser_exp.add_argument("--input-smarts-str", help="Exact SMARTS") |
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286 parser_exp.add_argument( |
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287 "--input-template-ids-str", |
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288 nargs="*", |
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289 help="Space separated list of template IDs", |
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290 ) |
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291 parser_exp.add_argument( |
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292 "--input-reaction-ids-str", |
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293 nargs="*", |
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294 help="Space separated list of reaction IDs", |
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295 ) |
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296 parser_exp.add_argument( |
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297 "--input-datasets-str", |
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298 default="any", |
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299 choices=["any", "metanetx", "rhea", "uspto"], |
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300 help="Select a specific database", |
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301 ) |
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302 parser_exp.add_argument( |
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303 "--input-chemical-domain-str", |
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304 default="any", |
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305 choices=["any", "biochem", "orgchem"], |
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306 ) |
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3
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307 parser_exp.add_argument( |
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308 "--input-ec-number-str", |
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309 help="EC number to filter templates", |
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310 ) |
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311 parser_exp.add_argument( |
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312 "--input-min-radius-int", |
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313 type=int, |
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314 help="Single radius of the template", |
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315 ) |
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316 parser_exp.add_argument( |
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317 "--input-valid-str", |
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318 default="true", |
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319 choices=["any", "true", "false"], |
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320 help="By default only valid templates are returned", |
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321 ) |
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3
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322 parser_exp.add_argument( |
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323 "--input-dedup-str", |
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324 default="true", |
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325 choices=["true", "false"], |
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326 help="By default deduplicated templates are returned", |
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327 ) |
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3
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328 parser_exp.add_argument( |
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329 "--output-data-json", |
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330 help="Path to output JSON file", |
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331 ) |
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332 parser_exp.add_argument( |
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333 "--output-data-csv", |
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334 help="Path to output CSV file", |
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335 ) |
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336 parser_exp.add_argument( |
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337 "--output-data-tsv", |
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338 help="Path to output TSV file", |
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339 ) |
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340 |
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341 logging.info("Query RetroRules - start") |
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342 args = parser.parse_args() |
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343 |
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344 try: |
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345 logging.info("Build arguments") |
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346 url, params = "", {} |
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347 if args.command == "templates": |
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348 url, params = from_templates( |
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349 smarts_str=args.input_smarts_str, |
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350 template_ids_str=args.input_template_ids_str, |
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351 reaction_ids_str=args.input_reaction_ids_str, |
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352 datasets_str=args.input_datasets_str, |
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353 chemical_domain_str=args.input_chemical_domain_str, |
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354 ec_number_str=args.input_ec_number_str, |
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355 min_radius_int=args.input_min_radius_int, |
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356 valid_str=args.input_valid_str, |
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357 dedup_str=args.input_dedup_str, |
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358 limit_int=args.input_limit_int, |
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359 offset_int=args.input_offset_int, |
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360 ) |
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3
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361 elif args.command == "templates-summary": |
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362 url, _ = from_templates_summary( |
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363 template_id_str=args.input_template_id_str, |
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364 ) |
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365 elif args.command == "templates-sources": |
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366 url, _ = from_templates_sources( |
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367 template_id_str=args.input_template_id_str, |
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368 ) |
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3
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369 elif args.command == "templates-count": |
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370 url, params = from_templates_count( |
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371 smarts_str=args.input_smarts_str, |
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372 template_ids_str=args.input_template_ids_str, |
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373 reaction_ids_str=args.input_reaction_ids_str, |
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374 datasets_str=args.input_datasets_str, |
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375 chemical_domain_str=args.input_chemical_domain_str, |
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376 ec_number_str=args.input_ec_number_str, |
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377 min_radius_int=args.input_min_radius_int, |
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378 valid_str=args.input_valid_str, |
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379 dedup_str=args.input_dedup_str, |
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380 ) |
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3
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381 elif args.command == "templates-export": |
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382 url, params = from_templates_export( |
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383 generation_token_str=args.input_generation_token_str, |
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384 smarts_str=args.input_smarts_str, |
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385 template_ids_str=args.input_template_ids_str, |
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386 reaction_ids_str=args.input_reaction_ids_str, |
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387 datasets_str=args.input_datasets_str, |
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388 chemical_domain_str=args.input_chemical_domain_str, |
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389 ec_number_str=args.input_ec_number_str, |
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390 min_radius_int=args.input_min_radius_int, |
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391 valid_str=args.input_valid_str, |
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392 dedup_str=args.input_dedup_str, |
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393 ) |
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394 else: |
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395 parser.print_help() |
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396 sys.exit(1) |
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397 |
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398 logging.info("Query API") |
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399 response = query(url=url, params=params) |
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400 |
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401 logging.info("Write data") |
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402 if "output_data_json" in vars(args) and args.output_data_json: |
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403 write_json(path=args.output_data_json, data=response.json()) |
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404 if "output_data_csv" in vars(args) and args.output_data_csv: |
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405 write_tab(path=args.output_data_csv, data=response.text) |
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406 if "output_data_tsv" in vars(args) and args.output_data_tsv: |
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407 write_tab(path=args.output_data_tsv, data=response.text) |
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408 except requests.HTTPError as e: |
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409 logging.error(f"HTTP error: {e.response.status_code} - {e.response.text}") |
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410 sys.exit(1) |
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411 except Exception as e: |
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412 logging.error(f"Error: {e}") |
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413 sys.exit(1) |
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414 |
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415 logging.info("Query RetroRules - end") |
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416 |
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417 |
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418 if __name__ == "__main__": |
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419 logging.basicConfig( |
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420 level=logging.INFO, |
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421 format="%(asctime)s - %(levelname)s - %(message)s", |
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422 datefmt="%d-%m-%Y %H:%M", |
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423 ) |
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424 main() |
