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Table 5 Effect of superposition packing on ST/CT.

From: PubChem3D: Similar conformers

Matrix Encoding Error Count Matrix Encoding Enhancement Count
Threshold Count Probability Threshold Count Probability
<-0.01 ST 1,688,710 (0.09%) 1 in 1,096 >+0.01 ST 1,806,096 (0.10%) 1 in 1,024
<-0.025 ST 127 (0.00%) 14,566,929 >+0.025 ST 54 (0.00%) 34,259,259
<-0.05 ST 19 (0.00%) 97,368,421 >+0.05 ST 0 (0.00%) -
<-0.10 ST 13 (0.00%) 142,307,692 >+0.10 ST 0 (0.00%) -
<-0.01 CT 48,783,505 (2.64%) 1 in 38 >+0.01 CT 61,901,046 (3.35%) 1 in 30
<-0.025 CT 1,937,802 (0.10%) 955 >+0.025 CT 2,661,967 (0.14%) 695
<-0.05 CT 48,485 (0.00%) 38,156 >+0.05 CT 55,429 (0.00%) 33,376
<-0.10 CT 1,433 (0.00%) 1,290,998 >+0.10 CT 1,706 (0.00%) 1,084,408
<-0.15 CT 172 (0.00%) 10,755,814 >+0.15 CT 237 (0.00%) 7,805,907
  1. Effect of encoding and decoding the rotation matrix and translation vector on the ST and CT values into a 64-bit unsigned integer across 1.85 billion 3-D neighbor conformer pairs.