Mercurial > repos > bgruening > sygma
comparison sygma.xml @ 1:0e330829de40 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sygma commit 5b2d7437ba0875c0913630fd2165c82ed933422c"
author | bgruening |
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date | Sun, 15 Mar 2020 13:18:38 -0400 |
parents | a2369e86bc48 |
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0:a2369e86bc48 | 1:0e330829de40 |
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1 <tool id="sygma" name="Generate possible metabolites with SyGMa" version="@VERSION@"> | 1 <tool id="sygma" name="Generate possible metabolites with SyGMa" version="@VERSION@+galaxy1"> |
2 <description>by performing common reactions on one or more parent molecule(s)</description> | |
2 <macros> | 3 <macros> |
3 <token name="@VERSION@">1.1.1</token> | 4 <token name="@VERSION@">1.1.1</token> |
4 </macros> | 5 </macros> |
5 <description>by performing common reactions on one or more parent molecule(s)</description> | |
6 <requirements> | 6 <requirements> |
7 <requirement type="package" version="@VERSION@">sygma</requirement> | 7 <requirement type="package" version="@VERSION@">sygma</requirement> |
8 <requirement type="package" version="2019.03.4">rdkit</requirement> | 8 <requirement type="package" version="2019.03.4">rdkit</requirement> |
9 </requirements> | 9 </requirements> |
10 <command detect_errors="exit_code"><![CDATA[ | 10 <command detect_errors="exit_code"><![CDATA[ |
11 python '$__tool_directory__/sygma_metabolites.py' | 11 python '$__tool_directory__/sygma_metabolites.py' |
12 -i '$input' | 12 -i '$input' |
13 --iformat '$input.ext' | 13 --iformat '$input.ext' |
14 -o '$output' | 14 -o '$output' |
15 --phase1 '$phase1' | 15 --phase1 '$phase1' |
16 --phase2 '$phase2' | 16 --phase2 '$phase2' |
17 #if $detailed | |
18 --detailed | |
19 #end if | |
17 ]]></command> | 20 ]]></command> |
18 <inputs> | 21 <inputs> |
19 <param type="data" name="input" format="smi,sdf" label="Parent molecule(s)" help="Upload an SDF or SMILES file."/> | 22 <param type="data" name="input" format="smi,sdf" label="Parent molecule(s)" help="Upload an SDF or SMILES file."/> |
20 <param type="integer" name="phase1" value="1" min="0" label="Number of reaction cycles to apply for phase 1" help="Phase 1 metabolism rules include different types of oxidation, reduction, hydrolysis and condensation reactions."/> | 23 <param type="integer" name="phase1" value="1" min="0" label="Number of reaction cycles to apply for phase 1" help="Phase 1 metabolism rules include different types of oxidation, reduction, hydrolysis and condensation reactions."/> |
21 <param type="integer" name="phase2" value="1" min="0" label="Number of reaction cycles to apply for phase 2" help="Phase 2 metabolism rules include several conjugation reactions, e.g. with glucuronyl, sulfate, methyl or acetyl."/> | 24 <param type="integer" name="phase2" value="1" min="0" label="Number of reaction cycles to apply for phase 2" help="Phase 2 metabolism rules include several conjugation reactions, e.g. with glucuronyl, sulfate, methyl or acetyl."/> |
25 <param type="boolean" name="detailed" label="Include more detailed information" help="Will return detailed information including molecular formula of the chemical structure and transformation pathway involved."/> | |
22 </inputs> | 26 </inputs> |
23 <outputs> | 27 <outputs> |
24 <data name="output" format="smi"/> | 28 <data name="output" format="tsv"/> |
25 </outputs> | 29 </outputs> |
26 <tests> | 30 <tests> |
27 <test> | 31 <test> |
28 <param name="input" value="i.smi" ftype="smi"/> | 32 <param name="input" value="i.smi" ftype="smi"/> |
29 <param name="phase1" value="1"/> | 33 <param name="phase1" value="1"/> |
30 <param name="phase2" value="1"/> | 34 <param name="phase2" value="1"/> |
31 <output name="output" file="o.smi"/> | 35 <output name="output" file="o.smi"/> |
36 </test> | |
37 <test> | |
38 <param name="input" value="i.smi" ftype="smi"/> | |
39 <param name="phase1" value="1"/> | |
40 <param name="phase2" value="1"/> | |
41 <param name="detailed" value="true"/> | |
42 <output name="output" file="o_detailed.smi"/> | |
32 </test> | 43 </test> |
33 <test> | 44 <test> |
34 <param name="input" value="i.sdf" ftype="sdf"/> | 45 <param name="input" value="i.sdf" ftype="sdf"/> |
35 <param name="phase1" value="2"/> | 46 <param name="phase1" value="2"/> |
36 <param name="phase2" value="0"/> | 47 <param name="phase2" value="0"/> |
42 | 53 |
43 .. class:: infomark | 54 .. class:: infomark |
44 | 55 |
45 **What this tool does** | 56 **What this tool does** |
46 | 57 |
47 SyGMa (Systematic Generation of potential Metabolites) is a tool to generate | 58 SyGMa (Systematic Generation of potential Metabolites) is a tool to generate |
48 possible metabolic products of an input parent structure. The tool provides | 59 possible metabolic products of an input parent structure. The tool provides |
49 two rulesets to cover both phase 1 and 2 metabolism. | 60 two rulesets to cover both phase 1 and 2 metabolism. |
50 | 61 |
51 ----- | 62 ----- |
52 | 63 |
53 .. class:: infomark | 64 .. class:: infomark |
54 | 65 |
55 **Input** | 66 **Input** |
56 | 67 |
57 A file in SMILES or SDF format. Files may contain multiple molecule | 68 A file in SMILES or SDF format. Files may contain multiple molecule |
58 entries; in this case outputs are distinguished by the code included in the | 69 entries; in this case outputs are distinguished by the code included in the |
59 output file (e.g. SYGMA0MOL0 vs SYGMA1MOL0). | 70 output file (e.g. SYGMA0MOL0 vs SYGMA1MOL0). |
60 | 71 |
61 The number of reaction cycles to be performed for both phase 1 and phase 2 | 72 The number of reaction cycles to be performed for both phase 1 and phase 2 |
62 metabolism should also be specified. | 73 metabolism should also be specified. |
63 | 74 |
64 ----- | 75 ----- |
65 | 76 |
66 .. class:: infomark | 77 .. class:: infomark |
67 | 78 |
68 **Output** | 79 **Output** |
69 | 80 |
70 For each molecule in the input file, a SMILES file is produced containing | 81 A tab-separated values (tsv) file for each molecule in the input file. |
71 SMILES strings of the metabolite outputs, a generated ID code, and an empirical | 82 Columns contain a generated ID code (compound_id), SMILES strings of the |
72 probability score (corresponding to an estimated probability that a product is | 83 metabolite outputs (smiles) and an empirical probability score (sygma_score). |
84 Calculated score value corresponds to an estimated probability that a product is | |
73 actually metabolically produced in humans). The first line is always the parent | 85 actually metabolically produced in humans). The first line is always the parent |
74 molecule itself:: | 86 molecule itself. |
75 | 87 |
76 Oc1ccccc1 SYGMA0MOL0 1.0 | 88 +----------------------------------+-------------+-------------+ |
77 O=C(O)C1OC(Oc2ccccc2)C(O)C(O)C1O SYGMA0MOL1 0.25 | 89 | smiles | compound_id | sygma_score | |
78 O=S(=O)(O)Oc1ccccc1 SYGMA0MOL2 0.119 | 90 +----------------------------------+-------------+-------------+ |
79 Oc1ccc(O)cc1 SYGMA0MOL3 0.056 | 91 | Oc1ccccc1 | SYGMA0MOL0 | 1.0 | |
80 COc1ccccc1 SYGMA0MOL4 0.054 | 92 +----------------------------------+-------------+-------------+ |
81 Oc1ccccc1O SYGMA0MOL5 0.032 | 93 | O=C(O)C1OC(Oc2ccccc2)C(O)C(O)C1O | SYGMA0MOL1 | 0.25 | |
82 O=C(O)C1OC(Oc2ccc(O)cc2)C(O)C(O)C1O SYGMA0MOL6 0.014 | 94 +----------------------------------+-------------+-------------+ |
83 O=C(O)C1OC(Oc2ccccc2O)C(O)C(O)C1O SYGMA0MOL7 0.008 | |
84 O=S(=O)(O)Oc1ccc(O)cc1 SYGMA0MOL8 0.00666 | |
85 O=S(=O)(O)Oc1ccccc1O SYGMA0MOL9 0.00381 | |
86 COc1ccc(O)cc1 SYGMA0MOL10 0.00302 | |
87 COc1ccccc1O SYGMA0MOL11 0.00173 | |
88 | 95 |
96 If option for more detailed output is selected, additional columns include | |
97 molecular formula (molecular_formula) of the chemical structure, number of | |
98 reactions (sygma_n) and transformation pathway (sygma_pathway) involved. | |
99 | |
100 +----------------------------------+-------------+--------------+-------------------+----------+---------------------------------------+ | |
101 | smiles | compound_id | sygma_score | molecular_formula | sygma_n | sygma_pathway | | |
102 +----------------------------------+-------------+--------------+-------------------+----------+---------------------------------------+ | |
103 | Oc1ccccc1 | SYGMA0MOL0 | 1.0 | C6H6O | 1 | parent | | |
104 +----------------------------------+-------------+--------------+-------------------+----------+---------------------------------------+ | |
105 | O=C(O)C1OC(Oc2ccccc2)C(O)C(O)C1O | SYGMA0MOL1 | 0.25 | C12H14O7 | 2 | O-glucuronidation_(aromatic_hydroxyl) | | |
106 +----------------------------------+-------------+--------------+-------------------+----------+---------------------------------------+ | |
89 | 107 |
90 ]]></help> | 108 ]]></help> |
91 <citations> | 109 <citations> |
92 <citation type="doi">10.1002/cmdc.200700312</citation> | 110 <citation type="doi">10.1002/cmdc.200700312</citation> |
93 </citations> | 111 </citations> |