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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.