Skip to main content

Table 4 The overall average conformer count per molecule and 100-k limit count for different force field types and energy window sizes for the 25,972 3-D reference structures

From: PubChem3D: Conformer generation

Energy Window (kcal/mol)

Force Fielda

 

Full

NoEstat

Trunc

 

Conformer count

5

698

2,818

5,857

10

2,817

10,852

10,889

15

5,599

13,219

13,178

 

100-k limit count

5

21

96

239

10

250

1,788

1,844

15

491

2,189

2,220

  1. aFull = the 94s variant of the Merck molecular force field (MMFF94s); NoEstat = MMFF94s without coulombic interaction terms; Trunc = MMFF94s without coulombic and van der Waals interaction terms.
Back to article page

Journal of Cheminformatics

ISSN: 1758-2946

Contact us