Mercurial > repos > recetox > biotransformer
diff biotransformer.xml @ 3:6080aee7c4f6 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/biotransformer commit 5cdd2628a1a509b3e0ccc599eaab63d664bf031a"
| author | recetox |
|---|---|
| date | Wed, 13 Jan 2021 11:17:53 +0000 |
| parents | 3998017c374b |
| children | 77f693bb14ac |
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--- a/biotransformer.xml Fri Sep 25 14:32:24 2020 +0000 +++ b/biotransformer.xml Wed Jan 13 11:17:53 2021 +0000 @@ -1,4 +1,4 @@ -<tool id="biotransformer" name="BioTransformer" version="1.1.5+galaxy0"> +<tool id="biotransformer" name="BioTransformer" version="1.1.5+galaxy1"> <requirements> <requirement type="package" version="1.1.5">biotransformer</requirement> <requirement type="package" version="3.1.1">openbabel</requirement> @@ -73,17 +73,17 @@ Parameters explanation: -Input. Currently, only a CSV file with one SMILES per line is accepted. +**Input.** Currently, only a CSV file with one SMILES per line is accepted. -The type of description: Type of biotransformer - EC-based (ecbased), CYP450 (cyp450), Phase II (phaseII), Human gut +**The type of prediction:** EC-based (ecbased), CYP450 (cyp450), Phase II (phaseII), Human gut microbial (hgut), human super transformer* (superbio, or allHuman), Environmental microbial (envimicro). -The number of steps for the prediction. This option will be used for the EC-based, CYP450, Phase II, and Environmental +**The number of steps for the prediction:** this option will be used for the EC-based, CYP450, Phase II, and Environmental microbial biotransformers. The default value is 1. -Mass tolerance for metabolite identification (default is 0.01). +**Mass tolerance for metabolite identification** (default is 0.01). -Output of BioTransformer with CSV as an input are 3 CSV files. One without any filtering, second with filtered +**Output of BioTransformer** with CSV as an input are 3 CSV files. One without any filtering, second with filtered duplicates based on 6 columns (InChI, InChIKey, Synonyms, Molecular formula, Major Isotope Mass, AlogP) and third with filtered duplicates based on 3 columns (Molecular formula, Major Isotope Mass, AlogP).
