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Table 3 Command line format along with some relevant statistics for enumerating virtual compound libraries of lipids corresponding to various lipid categories

From: Template-based combinatorial enumeration of virtual compound libraries for lipids

Lipid category Command1 Library size2 Speed3 Enumeration time4
Glycerolipids (GL) GLStrGen.pl “*(*/*/*)” 971,268 181.6 1 h 29 m 10s
Glycerophospholipids (SP) GPStrGen.pl “*(*/*)” 211,615 213.2 16 m 33 s
Cardiolipins (CL) CLStrGen.pl “*(1'-[*/*],3'-[*/*])” 88,584,132 129.3 190 h 18 m 36 s
  5CLStrGen.pl "CL(1'-[* > 17 < 21:*/* > 17 < 21:*],3'-[* > 17 < 21:*/* > 17 < 21:*])" 3,652,813 135.9 7 h 28 m 12 s
Sphingolipids (SP) SPStrGen.pl” *(*/*)” 20,720 225.3 1 m 32 s
  1. 1Command line format for the combinatorial enumeration of virtual compound library of lipids for various lipid categories and generation of a SD file containing structures data along with additional ontological data such as abbreviation, systematic name, lipid category, main class, sub class, etc. 2Total number of lipid structures generated for virtual library in SD file. 3Average number of lipid structures generated per second. 4Time taken by the command line script to enumerate all possible lipid structures for each lipid category. Timing benchmarks were performed on a dual IntelR CoreTM CPU 6700 (2.6 GHz) PC running Windows 7 Enterprise Service Pack 1 with 2.00 GB of RAM using single CPU per command line script. 5Cardiolipins command line format for generation of virtual compound library containing sn chains of lengths > 17 and < 21, representing a subset of the complete virtual library generated by CL command shown in preceding row.