Filter results


StepAnnotation
Step 1: Input dataset collection
select at runtime
Step 2: Input parameter
Not available.
Step 3: Input dataset
select at runtime
Step 4: Change title
Output dataset 'output' from step 1
Name
True
Step 5: JQ
Output dataset 'output' from step 3
["Name","Vendors"], (.results[] | [.smiles, (.vendorIds | join(",")) ])
True
Step 6: Collapse Collection
Output dataset 'outfile' from step 4
False
False
Step 7: Extract values from an SD-file
Output dataset 'outfile' from step 4
True
False
True
SCORE,Name,TransFSScore,Max_SuCOS_Score,Max_SuCOS_FeatureMap_Score,Max_SuCOS_Protrude_Score,Max_SuCOS_Cluster,Cum_SuCOS_Score,Cum_SuCOS_FeatureMap_Score,Cum_SuCOS_Protrude_Score,RI,SCORE.norm
Step 8: Filter
Output dataset 'output' from step 5
c2.find('REAL') != -1 or c2.find('CHEMSPACE') != -1
1
Step 9: Collapse Collection
Output dataset 'outfile' from step 7
True
True
Same line and each line in dataset
Step 10: Datamash
Output dataset 'output' from step 9
10
True
True
True
True
False
Operation to perform on each groups
Operation to perform on each group 1
maximum
15
Step 11: Join
Output dataset 'out_file' from step 10
10
Output dataset 'out_file1' from step 8
1
Both 1st & 2nd file.
True
False
0
Step 12: Sort
Output dataset 'output' from step 11
1
Column selections
Column selections 1
15
Descending order
Fast numeric sort (-n)
False
False
Step 13: Cut
c14
Tab
Output dataset 'outfile' from step 12
Step 14: Remove beginning
1
Output dataset 'out_file1' from step 13
Step 15: Select first
Output dataset 'out_file1' from step 14
Keep first lines
Not available.
Step 16: Filter
Output dataset 'output' from step 6
Filter by molecule name
Output dataset 'outfile' from step 15