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Max SuCOS score tool metadata

Miscellaneous

Name: Max SuCOS score

Description: - determine maximum SuCOS score of ligands against clustered fragment hits

Id: sucos_max_score

Guid: toolshed.g2.bx.psu.edu/repos/bgruening/sucos_max_score/sucos_max_score/2020.03.4+galaxy0

Version: 2020.03.4+galaxy0

Version command string: None

Display in tool panel: True

Version lineage of this tool (guids ordered most recent to oldest)

toolshed.g2.bx.psu.edu/repos/bgruening/sucos_max_score/sucos_max_score/2020.03.4+galaxy0 (this tool)

toolshed.g2.bx.psu.edu/repos/bgruening/sucos_max_score/sucos_max_score/0.2.3

toolshed.g2.bx.psu.edu/repos/bgruening/sucos_max_score/sucos_max_score/0.2.2

toolshed.g2.bx.psu.edu/repos/bgruening/sucos_max_score/sucos_max_score/0.2.1

toolshed.g2.bx.psu.edu/repos/bgruening/sucos_max_score/sucos_max_score/0.2.0

toolshed.g2.bx.psu.edu/repos/bgruening/sucos_max_score/sucos_max_score/0.1.1

toolshed.g2.bx.psu.edu/repos/bgruening/sucos_max_score/sucos_max_score/0.1

sucos_max_score

Requirements (dependencies defined in the <requirements> tag set)

Requirements:

name

version

type

rdkit

2020.03.4

package

Additional information about this tool

Command:

python '$__tool_directory__/sucos_max.py'
            -i '$input'
            -o '$output'
        #if $filter_field and $filter_value
            --filter-field '$filter_field' --filter-value $filter_value
        #end if
        #for $cluster in $clusters
            '$cluster'
        #end for

Interpreter: None

Forces a history refresh: False

Functional tests

name

inputs

outputs

required files

Test-1

input: sucos_cluster.sdf
clusters: ['cluster1.sdf', 'cluster2.sdf', 'cluster3.sdf', 'cluster4.sdf', 'cluster5.sdf', 'cluster6.sdf']

name: value

sucos_cluster.sdf
cluster1.sdf
cluster2.sdf
cluster3.sdf
cluster4.sdf
cluster5.sdf
cluster6.sdf
value

Test-2

input: sucos_cluster.sdf
clusters: ['cluster1.sdf', 'cluster2.sdf', 'cluster3.sdf', 'cluster4.sdf', 'cluster5.sdf', 'cluster6.sdf']
filter_field: Cum_SuCOS_Score
filter_value: 15

name: value

sucos_cluster.sdf
cluster1.sdf
cluster2.sdf
cluster3.sdf
cluster4.sdf
cluster5.sdf
cluster6.sdf
value