Mercurial > repos > bgruening > chemical_data_sources
comparison get_pubchem/get_pubchem_assays.xml @ 5:c2055dd1927b draft default tip
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author | bgruening |
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date | Thu, 24 Apr 2014 13:19:33 -0400 |
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4:7c1f9962ac07 | 5:c2055dd1927b |
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1 <tool id="ctb_pubchem_download_assays" name="PubChem Assay Downloader" Version="0.1" > | |
2 <description>as canonical SMILES</description> | |
3 <command interpreter="python"> | |
4 get_pubchem_assay.py | |
5 -o $pubchem_assay_tsv | |
6 -p "\${GALAXY_SLOTS:-4}" | |
7 --white-list $white_list | |
8 </command> | |
9 <stdio> | |
10 <!-- Anything other than zero is an error --> | |
11 <exit_code range="1:" /> | |
12 <exit_code range=":-1" /> | |
13 <!-- In case the return code has not been set propery check stderr too --> | |
14 <regex match="Error:" /> | |
15 <regex match="Exception:" /> | |
16 </stdio> | |
17 <inputs> | |
18 <param name="white_list" type="select" multiple="true" label="Scoring matrix"> | |
19 <option value="Active" selected="true">Active</option> | |
20 <option value="Inconclusive" selected="true">Inconclusive</option> | |
21 <option value="Inactive">Inactive</option> | |
22 <option value="Unspecified">Unspecified</option> | |
23 <option value="Probe">Probe</option> | |
24 </param> | |
25 </inputs> | |
26 <outputs> | |
27 <data format="tabular" name="pubchem_assay_tsv" /> | |
28 </outputs> | |
29 <tests> | |
30 </tests> | |
31 <help> | |
32 | |
33 .. class:: infomark | |
34 | |
35 **What this tool does** | |
36 | |
37 This tool will fetch one PubChem_ Assay file after another and concatenating them. | |
38 It is possible to optionally filter by PUBCHEM_ACTIVITY_OUTCOME. | |
39 | |
40 Columns in the result file: | |
41 | |
42 - column 1: PubChem AID (assay id) | |
43 - column 1: PubChem SID (substance id) | |
44 - column 2: PubChem CID (compound id) | |
45 - column 3: PubChem Activity Outcome | |
46 1-Inactive | |
47 2-Active | |
48 3-Inconclusive | |
49 4-Unspecified | |
50 5-Probe | |
51 - column 4: PubChem activity score, the higher value, the more active | |
52 - column 5: Test result specific comment | |
53 - column 6 and beyond: All remaining columns starting from the 7th column are the TID "names" defined in the associated assay description given by the XML file under the corresponding Description/ directory. These "names" can also be found in the "Result Definitions" section of the assay summary page: e.g. http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=2244#aDefinitions | |
54 | |
55 | |
56 | |
57 .. _PubChem: http://pubchem.ncbi.nlm.nih.gov/ | |
58 | |
59 ----- | |
60 | |
61 .. class:: infomark | |
62 | |
63 **Output** | |
64 | |
65 The output will be one large SMILES file. | |
66 | |
67 </help> | |
68 </tool> |