Merge branch 'release_24.2' into dev

This commit is contained in:
Nicola Soranzo
2025-03-11 11:20:14 +00:00
3 changed files with 53 additions and 0 deletions
@@ -733,6 +733,7 @@
<datatype extension="rdata.camera.quick" type="galaxy.datatypes.binary:RData" mimetype="application/x-gzip" subclass="true" display_in_upload="true"/>
<datatype extension="rdata.se" type="galaxy.datatypes.hdf5:HDF5SummarizedExperiment" mimetype="text/html" display_in_upload="true"/>
<datatype extension="rdock_as" type="galaxy.datatypes.binary:Binary" description="rDock active site format" subclass="true" display_in_upload="true"/>
<datatype extension="prm" type="galaxy.datatypes.text:Prm" mimetype="text/plain" description="rDock prm format for system definition files, scoring function definition files and search protocol definition files" description_url="https://rdock.github.io/documentation/html_docs/reference-guide/file-formats.html" display_in_upload="true" />
<datatype extension="oxlicg" type="galaxy.datatypes.binary:OxliCountGraph" mimetype="application/octet-stream" display_in_upload="true"/>
<datatype extension="oxling" type="galaxy.datatypes.binary:OxliNodeGraph" mimetype="application/octet-stream" display_in_upload="true"/>
<datatype extension="oxlits" type="galaxy.datatypes.binary:OxliTagSet" mimetype="application/octet-stream" display_in_upload="true"/>
+26
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@@ -0,0 +1,26 @@
RBT_PARAMETER_FILE_V1.00
TITLE R_1YET
RECEPTOR_FILE R_1YET_protein.mol2
RECEPTOR_FLEX 3.0
##################################################################
### CAVITY DEFINITION: REFERENCE LIGAND METHOD
##################################################################
SECTION MAPPER
SITE_MAPPER RbtLigandSiteMapper
REF_MOL 1YET_c.sd
RADIUS 6.0
SMALL_SPHERE 1.0
MIN_VOLUME 100
MAX_CAVITIES 1
VOL_INCR 0.0
GRIDSTEP 0.5
END_SECTION
#################################
#CAVITY RESTRAINT PENALTY
#################################
SECTION CAVITY
SCORING_FUNCTION RbtCavityGridSF
WEIGHT 1.0
END_SECTION
+26
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@@ -1421,3 +1421,29 @@ class FormattedDensity(Text):
(lines[9].strip() == end_header and lines[10].strip() == grid_points)
or (lines[9].strip() == end_header_spin and lines[10].strip() == grid_points_spin)
)
@build_sniff_from_prefix
class Prm(Text):
"""rDock prm format
For system definition files, scoring function definition files and search
protocol definition files.
"""
file_ext = "prm"
def sniff_prefix(self, file_prefix: FilePrefix) -> bool:
"""
Determines whether the file is in prm format, according to
https://rdock.github.io/documentation/html_docs/reference-guide/file-formats.html
>>> from galaxy.datatypes.sniff import get_test_fname
>>> fname = get_test_fname("test.prm")
>>> Prm().sniff(fname)
True
>>> fname = get_test_fname("larch_potentials.inp")
>>> Prm().sniff(fname)
False
"""
return file_prefix.startswith("RBT_PARAMETER_FILE_V1.00")