Spruce Output Naming Conventions¶
Output files generated from Spruce follows a general naming scheme.
The scheme can be prefixed by the user using the
-prefix input parameter. The user can also control
the output to a single file using the
-out, and additionally, set
-warts to append “_#”
to the user specified output name.
Example of a structure without an alternate location, 2 files generate due to two ligand sites detected:
Example with an alternate location code:
For apo structures, the residue named is the one closest to the center of the marked binding site. That is unless the user has provided a binding site residue to indicate the binding site, in which case that is used in the title and filename. Apo pocket example:
Peptidic ligand example, where the ligand section is named slightly differently following the scheme chainID-StartingResidueNumber-1LetterCodes-EndingResidueNumber. Only standard residue get 1 letter codes, whereas nonstandard residue will have 3 letter codes separated by dashes.