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Example Files

zinc_ids.csv

CSV file consisting of one column with 1 ZINC ID per row.
Used as input for smilite.generate_zincid_smile_csv() to download SMILE strings
from the ZINC online database (http://zinc.docking.org) and generates a 2-column CSV file with
ZINC_ID,SMILE_str pairs.
This function is implemented in the command line script: ../scripts/gen_zincid_smiles.py.

zid_smiles.csv

A 2-column CSV file with ZINC_ID,SMILE_str pairs that is generated when the function smilite.generate_zincid_smile_csv() is invoked or via the command line script: ../scripts/gen_zincid_smiles.py.

This CSV file can be used as input CSV file to check for SMILE string duplicates via the smilite.check_duplicate_smiles() function or the command line script ../scripts/comp_smile_strings.py.

comp_smiles.csv

A multi-column CSV file where

  • 1st column: ZINC ID
  • 2nd column: SMILE string
  • 3rd column: number of duplicates
  • 4th-nth column: ZINC IDs of duplicates

This CSV file is the output of invoking the smilite.check_duplicate_smiles() function
or the command line script ../scripts/comp_smile_strings.py.

comp_simple_smiles.csv

A multi-column CSV file where

  • 1st column: ZINC ID
  • 2nd column: simplified SMILE string
  • 3rd column: number of duplicates
  • 4th-nth column: ZINC IDs of duplicates

This CSV file is the output of invoking the smilite.check_duplicate_smiles() function with the additional argument compare_simplified_smiles=True
or the command line script ../scripts/comp_smile_strings.py with the provided command line argument simplify.