Miscellaneous |
Version lineage of this tool (guids ordered most recent to oldest) |
toolshed.g2.bx.psu.edu/repos/computational-metabolomics/sirius_csifingerid/sirius_csifingerid/4.9.8+galaxy4 (this tool) |
toolshed.g2.bx.psu.edu/repos/computational-metabolomics/sirius_csifingerid/sirius_csifingerid/4.9.8+galaxy3 |
toolshed.g2.bx.psu.edu/repos/computational-metabolomics/sirius_csifingerid/sirius_csifingerid/4.9.8+galaxy2 |
toolshed.g2.bx.psu.edu/repos/computational-metabolomics/sirius_csifingerid/sirius_csifingerid/4.9.8+galaxy1 |
toolshed.g2.bx.psu.edu/repos/computational-metabolomics/sirius_csifingerid/sirius_csifingerid/4.9.8+galaxy0 |
toolshed.g2.bx.psu.edu/repos/computational-metabolomics/sirius_csifingerid/sirius_csifingerid/4.0.1+galaxy4 |
toolshed.g2.bx.psu.edu/repos/computational-metabolomics/sirius_csifingerid/sirius_csifingerid/4.0.1+galaxy3 |
toolshed.g2.bx.psu.edu/repos/computational-metabolomics/sirius_csifingerid/sirius_csifingerid/4.0.1+galaxy2 |
sirius_csifingerid |
Requirements (dependencies defined in the <requirements> tag set) |
name | version | type |
sirius-csifingerid | 4.9.8 | package |
Additional information about this tool |
export _JAVA_OPTIONS=-Duser.home=$__new_file_path__ && python '$__tool_directory__/sirius_csifingerid.py' --input_pth '$input' --database $database --profile $profile --candidates $candidates --ppm_max $ppm_max --polarity $polarity --out_dir $__new_file_path__ --canopus_result_pth canopus_all_summary.tsv --annotations_result_pth annotations_all_summary.tsv --all_structures_result_pth structures_all_summary.tsv --cores_top_level 1 --cores_sirius \${GALAXY_SLOTS:-4} --meta_select_col $meta_select_col --min_MSMS_peaks $min_MSMS_peaks --schema $schema --temp_dir $__new_file_path__ #if $adducts_cond.adducts_selector == 'select': #for $a in $adducts_cond.adducts --adducts $a #end for #elif $adducts_cond.adducts_selector == 'all': #if $polarity == 'positive': --adducts [M+H]+ --adducts [M+NH4]+ --adducts [M+Na]+ --adducts [M+K]+ --adducts [M+CH3OH+H]+ --adducts [M+ACN+H]+ --adducts [M+ACN+Na]+ --adducts [M+2ACN+H]+ #elif $polarity == 'negative': --adducts [M-H]- --adducts [M+Cl]- --adducts [M+HCOO]- --adducts [M+CH3COO]- #end if #end if
Functional tests |
name | inputs | outputs | required files |
Test-1 |
input: ML006801.txt |
name: value name: value |
ML006801.txt value |
Test-2 |
input: generic.msp |
name: value name: value |
generic.msp value |
Test-3 |
input: RP022611.txt profile: qtof |
name: value name: value |
RP022611.txt value |
Test-4 |
input: CCMSLIB00000578155.msp profile: orbitrap |
name: value name: value |
CCMSLIB00000578155.msp value |
Test-5 |
input: invalid_adduct.msp |
name: value name: value |
invalid_adduct.msp value |
Test-6 |
input: RP022611.txt polarity: negative profile: qtof adducts_cond|adducts_selector: all |
name: value name: value |
RP022611.txt value |