BROOD 4.2.0¶
New Features¶
BROOD has been rewritten to take advantage of newly released API and functionality in Bioisostere TK. This ensures that the results from the BROOD application are consistent with those from Bioisostere TK.
Some flags have been modified for more consistency with the toolkit and other applications. Old flags continue to be functional unless they are REMOVED. A complete list of added and REMOVED flags can be found in the following table. The list of all existing flags could be looked up by running brood –help all in BROOD CLI app.
OLD BROOD |
NEW BROOD |
---|---|
-qMol, -queryMol |
-in |
-queryFrag |
REMOVED |
-prot, -select |
REMOVED |
-noqueryprot |
-ignoreProtein |
-noqueryselectprot |
-ignoreSelectionProtein |
-csv |
REMOVED |
-maxFrag |
REMOVED |
-hitlistProt |
REMOVED |
-info |
REMOVED |
-format |
-out |
-dots |
REMOVED |
-quickLook (bool) |
-quickLook (int) - Old Flag REMOVED |
-ET, -linkonly |
-scoreType rocs/et/linkonly - Old Flags REMOVED |
-sdTag |
REMOVED |
-interval , -hitinterval |
REMOVED |
-ringOnly (string->true, none, false,[1,12]) |
-ringOnly (int [-2,12]) - true -> (-2), none -> (-1), false -> (0) |
-attachColor |
REMOVED |
-attachFrag |
REMOVED |
-maxHit |
-maxHits |
-attachmentCutoff |
-attachCutoff |
-forcefield |
REMOVED |
- |
-buildType (2d, noopt3d, optimized) |
-attachmentScale |
-attachScale |
-title |
REMOVED |
-fromCT |
REMOVED |
-fileChrg (bool) |
-chargeType (mmff94, fileChrg) - Old Flag REMOVED |
- |
-deltaLocalStrain |
vBROOD has been updated to work with OEDesignUnit contained in .oedu files for both active site and selectivity proteins. Molecule file formats, such as .oeb files, for proteins are no longer supported.
Two new parameters have been added to both BROOD and vBROOD:
-quickLook
: Has been changed from being a boolean to an integer option, enabling users to perform timed searches.-deltaLocalStrain
: Enables filtering based on relative local strain, instead of absolute local strain.
The naming pattern of output files has been changed. The following files are now created as a result of a BROOD run:
brood_log.txt
: the log filebrood_parm.txt
: the param filebrood_hitlist_rpt.csv
: the hitlist report filebrood_removed_rpt.csv
: the removed hits report filebrood_hitlist.oeb.gz
: the hitlistbrood_removed.oeb.gz
: the removed hitlist
In addition, the following two files are generated when the run is initiated from vBROOD:
brood_info.txt
: the info filebrood_query.oeb.gz
: a copy of the ran query