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Table 1 Timings for common cheminformatics tasks using LICSS.

From: LICSS - a chemical spreadsheet in microsoft excel

Dataset Operation Timing (m:s) Hits
[1] SSS (Sub Structure Search) with n1cnccc1 (Smarts matching) 0:13 76
[1] SSS with pyrimidine (sketcher) 0:05 76
[1] SSS with n1cnccc1 (Smarts matching/fingerprint pre-search) 0:04 76
[1] SSS with pyrimidine (sketcher/fingerprint pre-search) 0:03 76
[1] Fingerprint generation 0:13  
[1] RGroupTable generation with Pyrimidine as core (sketcher) 0:06 (batch) 0:05 (formula)  
[1] Jarvis Patrick clustering (generating 737 clusters) 0:19  
[1] Sammon Map coordinate calculation 0:28  
[1] Descriptor calculation (XLogP) 0:08  
[2] SSS with Cc1cncnc1 (Smarts matching) 5:32 349
[2] SSS with 5-MePyrimidine (sketcher) 1:55 486 (includes cc1cncnc1 as well as Cc1cncnc1)
[2] SSS with Cc1cncnc1 (Smarts matching/fingerprint pre-search) 0:21 349
[2] SSS with 5-MePyrimidine (sketcher/fingerprint pre-search) 0:13 486
[2] Fingerprint generation 5:01  
[2] RGroupTable generation (on Pyrimidine subset with Pyrimidine as core; sketcher) 0:28  
[2] Descriptor calculation (XLogP) 4:37 (batch) 4:22 (formula)  
  1. Times refer to a 2.13 GHz laptop with 4 GB of memory running Vista/Microsoft Excel 2007.
  2. Two datasets were used: [1]: a set containing ~1.6 k pesticidal compounds, [2]: a set containing ~27 k anti-malarial compounds.