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Merge branch 'release_24.2' into dev
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@@ -733,6 +733,7 @@
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<datatype extension="rdata.camera.quick" type="galaxy.datatypes.binary:RData" mimetype="application/x-gzip" subclass="true" display_in_upload="true"/>
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<datatype extension="rdata.se" type="galaxy.datatypes.hdf5:HDF5SummarizedExperiment" mimetype="text/html" display_in_upload="true"/>
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<datatype extension="rdock_as" type="galaxy.datatypes.binary:Binary" description="rDock active site format" subclass="true" display_in_upload="true"/>
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<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" />
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<datatype extension="oxlicg" type="galaxy.datatypes.binary:OxliCountGraph" mimetype="application/octet-stream" display_in_upload="true"/>
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<datatype extension="oxling" type="galaxy.datatypes.binary:OxliNodeGraph" mimetype="application/octet-stream" display_in_upload="true"/>
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<datatype extension="oxlits" type="galaxy.datatypes.binary:OxliTagSet" mimetype="application/octet-stream" display_in_upload="true"/>
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@@ -0,0 +1,26 @@
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RBT_PARAMETER_FILE_V1.00
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TITLE R_1YET
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RECEPTOR_FILE R_1YET_protein.mol2
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RECEPTOR_FLEX 3.0
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##################################################################
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### CAVITY DEFINITION: REFERENCE LIGAND METHOD
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##################################################################
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SECTION MAPPER
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SITE_MAPPER RbtLigandSiteMapper
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REF_MOL 1YET_c.sd
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RADIUS 6.0
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SMALL_SPHERE 1.0
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MIN_VOLUME 100
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MAX_CAVITIES 1
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VOL_INCR 0.0
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GRIDSTEP 0.5
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END_SECTION
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#################################
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#CAVITY RESTRAINT PENALTY
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#################################
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SECTION CAVITY
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SCORING_FUNCTION RbtCavityGridSF
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WEIGHT 1.0
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END_SECTION
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@@ -1421,3 +1421,29 @@ class FormattedDensity(Text):
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(lines[9].strip() == end_header and lines[10].strip() == grid_points)
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or (lines[9].strip() == end_header_spin and lines[10].strip() == grid_points_spin)
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)
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@build_sniff_from_prefix
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class Prm(Text):
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"""rDock prm format
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For system definition files, scoring function definition files and search
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protocol definition files.
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"""
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file_ext = "prm"
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def sniff_prefix(self, file_prefix: FilePrefix) -> bool:
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"""
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Determines whether the file is in prm format, according to
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https://rdock.github.io/documentation/html_docs/reference-guide/file-formats.html
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>>> from galaxy.datatypes.sniff import get_test_fname
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>>> fname = get_test_fname("test.prm")
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>>> Prm().sniff(fname)
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True
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>>> fname = get_test_fname("larch_potentials.inp")
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>>> Prm().sniff(fname)
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False
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"""
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return file_prefix.startswith("RBT_PARAMETER_FILE_V1.00")
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