Confab report format (confabreport)

Assess performance of a conformer generator relative to a set of reference structures

Once a file containing conformers has been generated by Confab, the result can be compared to the original input structures or a set of reference structures using this output format.

Conformers are matched with reference structures using the molecule title. For every conformer, there should be a reference structure (but not necessarily vice versa).

Further information is available in the section describing Confab.

Note

This is a write-only format.

Write Options

-f <filename>

File containing reference structures

-r <rmsd>

RMSD cutoff (default 0.5 Angstrom)

The number of structures with conformers within this RMSD cutoff of the reference will be reported.