Branch: rosetta:commits 「revision: №20737」
Test: mac.clang.python39.integration
SubTest: output_schema
SubTest files: 「file-system-view」
Daemon: hojo-4    
State: output_schema

Brief Diff: Files /home/benchmark/working_dir/main:62155/output_schema/current_rosettascripts_schema.xsd and /home/benchmark/working_dir/commits:20737/output_schema/current_rosettascripts_schema.xsd differ Full Diff: diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62155/output_schema/current_rosettascripts_schema.xsd /home/benchmark/working_dir/commits:20737/output_schema/current_rosettascripts_schema.xsd 39a40 > <xs:element name="FragmentRotamers" type="chemistry_FragmentRotamers_type"/> 40a42,49 > <xs:element name="RDKitRotamers" type="chemistry_RDKitRotamers_type"/> > <xs:element name="RandomFragmentLigand" type="chemistry_RandomFragmentLigand_type"/> > <xs:element name="ReactionFragment" type="chemistry_ReactionFragment_type"/> > <xs:element name="ReactionGrow" type="chemistry_ReactionGrow_type"/> > <xs:element name="ReactionMultiTransform" type="chemistry_ReactionMultiTransform_type"/> > <xs:element name="ReprotonateChemistry" type="chemistry_ReprotonateChemistry_type"/> > <xs:element name="SubstituentReplace" type="chemistry_SubstituentReplace_type"/> > <xs:element name="SubstructureReplace" type="chemistry_SubstructureReplace_type"/> 43a53,63 > <xs:complexType name="chemistry_FragmentRotamers_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > The FragmentRotamers chemistry will call the BCL to generate a rotameric library for the ResidueType using the protocol of Kothiwale et al. (doi:10.1186/s13321-015-0095-1) and attach it to the ResidueType. Attempting to use this will result in a runtime error unless Rosetta was successfully compiled with `extras=bcl`. > </xs:documentation></xs:annotation> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > 75a96,300 > <xs:complexType name="chemistry_RDKitRotamers_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > The RDKitRotamers chemistry will use the conformer generation protocol of Ebejer et al. (doi:10.1021/ci2004658) to generate a rotameric library and attach it to the given ResidueType. > </xs:documentation></xs:annotation> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > > <xs:simpleType name="rosetta_bool"> > <xs:restriction base="xs:string"> > <xs:pattern value="true|True|TRUE|t|T|1|on|On|ON|y|Y|yes|Yes|YES|false|False|FALSE|f|F|0|off|Off|OFF|n|N|no|No|NO"/> > </xs:restriction> > </xs:simpleType> > > <xs:complexType name="chemistry_RandomFragmentLigand_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Fragment a ResidueType on a random bond, and discard one half. > </xs:documentation></xs:annotation> > <xs:attribute name="keep_bigger" type="rosetta_bool" default="0"> > <xs:annotation><xs:documentation xml:lang="en"> > If true, keep the fragment which is bigger instead of a random one > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="keep_atom" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > If set, keep the fragment which contains the atom of the given name > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="ccbonds" type="rosetta_bool" default="0"> > <xs:annotation><xs:documentation xml:lang="en"> > If true, only fragment on carbon-carbon bonds > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > > <xs:complexType name="chemistry_ReactionFragment_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Split a molecule in two based on a list of reactions, keeping on one portion. > </xs:documentation></xs:annotation> > <xs:attribute name="reactions" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > The name of the file containing the SMARTS-based reactions to use, written in the synthetic direction. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="keep_random" type="rosetta_bool" default="0"> > <xs:annotation><xs:documentation xml:lang="en"> > If true, keep a random reaction product (instead of the first). > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="keep_bigger" type="rosetta_bool" default="0"> > <xs:annotation><xs:documentation xml:lang="en"> > If true, keep the biggest reaction product > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="keep_atom" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > If set, keep the reaction product with the given object > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > > <xs:complexType name="chemistry_ReactionGrow_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Grow a molecule by adding another molecule to the structure based on a given list of reactions. > </xs:documentation></xs:annotation> > <xs:attribute name="fragments" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > The name of the SDF file which contains the other reactants (fragments to add). > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="weight_by_property" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > When randomly picking the other reactants, weight by the given property from the SDF > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="reactions" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > The name of the file containing the SMARTS-based reactions to use. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > > <xs:complexType name="chemistry_ReactionMultiTransform_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Apply all of the reactions listed in the file, and randomly pick one of the products. > </xs:documentation></xs:annotation> > <xs:attribute name="reactions" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > The name of the file containing the SMARTS-based reactions to use. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > > <xs:complexType name="chemistry_ReprotonateChemistry_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > The Reprotonate chemistry will heuristically add and remove hydrogens and charges to change a ResidueType into a form that would be found at neutral pH. > </xs:documentation></xs:annotation> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > > <xs:complexType name="chemistry_SubstituentReplace_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Replace a substituent on a given substructure of a ResidueType with another. > </xs:documentation></xs:annotation> > <xs:attribute name="templates" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > The name of the SDF file which contains the templates which define the substituents. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="substituent" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > The name of the SDF file which contains the database of substituents to use in the replacement. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="weight_by_property" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > When randomly picking the substructure from the file, weight by the given property from the SDF > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="H_as_dummy" type="rosetta_bool" default="0"> > <xs:annotation><xs:documentation xml:lang="en"> > If true, use hydrogens in the input file as attachment points > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="V_as_dummy" type="rosetta_bool" default="0"> > <xs:annotation><xs:documentation xml:lang="en"> > If true, use vanadium atoms in the input file as attachment points > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > > <xs:simpleType name="real"> > <xs:restriction base="xs:string"> > <xs:pattern value="[-+]?[0-9]*\.?[0-9]*([eE][-+]?[0-9]+)?"/> > </xs:restriction> > </xs:simpleType> > > <xs:complexType name="chemistry_SubstructureReplace_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Replace a given substructure of a ResidueType with another, grafting substituents. > </xs:documentation></xs:annotation> > <xs:attribute name="substructures" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > The name of the SDF file which contains the *aligned* substructures to swap. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="weight_by_property" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > When randomly picking the substructure from the file, weight by the given property from the SDF > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="distance_threshold" type="real"> > <xs:annotation><xs:documentation xml:lang="en"> > When replacing, how far apart can two attachment point atoms be and still be considered the same point > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="H_as_dummy" type="rosetta_bool" default="0"> > <xs:annotation><xs:documentation xml:lang="en"> > If true, use hydrogens in the input file as attachment points > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="V_as_dummy" type="rosetta_bool" default="0"> > <xs:annotation><xs:documentation xml:lang="en"> > If true, use vanadium atoms in the input file as attachment points > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > 102,113d326 < <xs:simpleType name="rosetta_bool"> < <xs:restriction base="xs:string"> < <xs:pattern value="true|True|TRUE|t|T|1|on|On|ON|y|Y|yes|Yes|YES|false|False|FALSE|f|F|0|off|Off|OFF|n|N|no|No|NO"/> < </xs:restriction> < </xs:simpleType> < < <xs:simpleType name="real"> < <xs:restriction base="xs:string"> < <xs:pattern value="[-+]?[0-9]*\.?[0-9]*([eE][-+]?[0-9]+)?"/> < </xs:restriction> < </xs:simpleType> < 12721d12933 < <xs:element name="ApplyChemistryMover" type="mover_ApplyChemistryMover_type"/> 12821a13034 > <xs:element name="DrugDesignMover" type="mover_DrugDesignMover_type"/> 16014,16052d16226 < <xs:complexType name="mover_ApplyChemistryMover_type" mixed="true"> < <xs:annotation><xs:documentation xml:lang="en"> < Apply the given chemistry to the given residues, replacing the residues in the pose with the new residue type. < < < </xs:documentation></xs:annotation> < <xs:group ref="MY_chemistry_group" minOccurs="0" maxOccurs="unbounded"/> < <xs:attribute name="chemistry" type="xs:string"> < <xs:annotation><xs:documentation xml:lang="en"> < The name of the chemistry to use < </xs:documentation></xs:annotation> < </xs:attribute> < <xs:attribute name="residue" type="xs:string"> < <xs:annotation><xs:documentation xml:lang="en"> < Which residues (as a comma separated list) to apply the chemistry to. Ignored if residue selector is set. < </xs:documentation></xs:annotation> < </xs:attribute> < <xs:attribute name="new_name" type="xs:string"> < <xs:annotation><xs:documentation xml:lang="en"> < What to call the new ResidueType. (Only if a single type, and the name isn't already chosen.) < </xs:documentation></xs:annotation> < </xs:attribute> < <xs:attribute name="tag" type="xs:string" default="mod"> < <xs:annotation><xs:documentation xml:lang="en"> < A suffix to use to distinguish residues which have the same name < </xs:documentation></xs:annotation> < </xs:attribute> < <xs:attribute name="residue_selector" type="xs:string"> < <xs:annotation><xs:documentation xml:lang="en"> < Which residues (as a residue selector) to apply the chemistry to. The name of a previously declared residue selector or a logical expression of AND, NOT (!), OR, parentheses, and the names of previously declared residue selectors. Any capitalization of AND, NOT, and OR is accepted. An exclamation mark can be used instead of NOT. Boolean operators have their traditional priorities: NOT then AND then OR. For example, if selectors s1, s2, and s3 have been declared, you could write: 's1 or s2 and not s3' which would select a particular residue if that residue were selected by s1 or if it were selected by s2 but not by s3. < </xs:documentation></xs:annotation> < </xs:attribute> < <xs:attribute name="name" type="xs:string"> < <xs:annotation><xs:documentation xml:lang="en"> < The name given to this instance. < </xs:documentation></xs:annotation> < </xs:attribute> < </xs:complexType> < 23033a23208,23294 > <xs:complexType name="mover_DrugDesignMover_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Run a Monte Carlo drug design protocol on a given ligand. > > > </xs:documentation></xs:annotation> > <xs:choice minOccurs="0" maxOccurs="unbounded"> > <xs:element name="Add"> > <xs:complexType mixed="true"> > <xs:attribute name="chemistry" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > The name of the chemistry to use > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="weight" type="real" default="1.0"> > <xs:annotation><xs:documentation xml:lang="en"> > Weight for this chemistry when randomly picking. > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > </xs:element> > <xs:element name="Before"> > <xs:complexType mixed="true"> > <xs:attribute name="chemistry" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > The name of the chemistry to use > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > </xs:element> > <xs:element name="After"> > <xs:complexType mixed="true"> > <xs:attribute name="chemistry" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > The name of the chemistry to use > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > </xs:element> > </xs:choice> > <xs:attribute name="trials" type="non_negative_integer" default="10"> > <xs:annotation><xs:documentation xml:lang="en"> > The number of Monte Carlo trials > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="temperature" type="real" default="1.0"> > <xs:annotation><xs:documentation xml:lang="en"> > The Monte Carlo temperature > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="chain" type="char" default="X"> > <xs:annotation><xs:documentation xml:lang="en"> > The chain of the ligand to use > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="prefilter" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > If set, apply this filter to the pose prior to the redocker mover. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="redocker" type="xs:string" default="null_mover"> > <xs:annotation><xs:documentation xml:lang="en"> > The name of the mover to use prior to scoring > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="postfilter" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > If set, apply this filter to the pose after the redocker mover has been applied. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="scorer" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > The name of the filter to use for scoring > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="debug_prefix" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > If set, use this prefix when dumping intermediate structures > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > 35062a35324 > <xs:element name="AtomExists" type="filter_AtomExists_type"/> 35132a35395 > <xs:element name="HeteroHeteroBond" type="filter_HeteroHeteroBond_type"/> 35160a35424 > <xs:element name="NChi" type="filter_NChi_type"/> 35177a35442 > <xs:element name="RDKitMetric" type="filter_RDKitMetric_type"/> 35202a35468 > <xs:element name="SAScore" type="filter_SAScore_type"/> 35535a35802,35829 > <xs:complexType name="filter_AtomExists_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Tests if the given atom exists in the protein. > > > </xs:documentation></xs:annotation> > <xs:attribute name="residue" type="refpose_enabled_residue_number" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > Residue that the atom is in > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="atom_name" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > Name of atom to test for > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="confidence" type="real" default="1.0"> > <xs:annotation><xs:documentation xml:lang="en"> > Probability that the pose will be filtered out if it does not pass this Filter > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > 39283a39578,39610 > <xs:complexType name="filter_HeteroHeteroBond_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Test the number of heteroatom-heteroatom (non C/H) bonds in a residue. > > > </xs:documentation></xs:annotation> > <xs:attribute name="residue" type="refpose_enabled_residue_number" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > Residue to test > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="exclude_ates" type="rosetta_bool" default="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Exclude hetero-hetero bonds in things like phosphates, sulfates, etc. (Hetero-hetero bonds when there's also a double bond to oxygen in the group.) > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="threshold" type="real"> > <xs:annotation><xs:documentation xml:lang="en"> > Fail if the number of hetero-hetero bonds is greater than this. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="confidence" type="real" default="1.0"> > <xs:annotation><xs:documentation xml:lang="en"> > Probability that the pose will be filtered out if it does not pass this Filter > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > 40602a40930,40962 > <xs:complexType name="filter_NChi_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Count the number of rotatable bonds (as determined by Rosetta). > > > </xs:documentation></xs:annotation> > <xs:attribute name="residue" type="refpose_enabled_residue_number" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > Residue for which to calculate the number of rotatable bonds > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="exclude_proton" type="rosetta_bool" default="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Don't count proton chis > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="threshold" type="real"> > <xs:annotation><xs:documentation xml:lang="en"> > Fail if the number of rotatable bonds is greater than this. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="confidence" type="real" default="1.0"> > <xs:annotation><xs:documentation xml:lang="en"> > Probability that the pose will be filtered out if it does not pass this Filter > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > 41416a41777,41814 > <xs:complexType name="filter_RDKitMetric_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Calculates the specified metric from RDKit on the given residue. > > > </xs:documentation></xs:annotation> > <xs:attribute name="residue" type="refpose_enabled_residue_number" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > Residue to compute the metrics on > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="metric" type="xs:string" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > Metric to calculate > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="lower_threshold" type="real"> > <xs:annotation><xs:documentation xml:lang="en"> > Filter is false if the metric is less than this value > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="upper_threshold" type="real"> > <xs:annotation><xs:documentation xml:lang="en"> > Filter is false if the metric is greater than this value > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="confidence" type="real" default="1.0"> > <xs:annotation><xs:documentation xml:lang="en"> > Probability that the pose will be filtered out if it does not pass this Filter > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > 42713a43112,43139 > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="name" type="xs:string"> > <xs:annotation><xs:documentation xml:lang="en"> > The name given to this instance. > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="confidence" type="real" default="1.0"> > <xs:annotation><xs:documentation xml:lang="en"> > Probability that the pose will be filtered out if it does not pass this Filter > </xs:documentation></xs:annotation> > </xs:attribute> > </xs:complexType> > > <xs:complexType name="filter_SAScore_type" mixed="true"> > <xs:annotation><xs:documentation xml:lang="en"> > Calculate the synthetic accessiblity score (of Ertl and Schuffenhauer doi:10.1186/1758-2946-1-8) for a residue. > > > </xs:documentation></xs:annotation> > <xs:attribute name="residue" type="refpose_enabled_residue_number" use="required"> > <xs:annotation><xs:documentation xml:lang="en"> > Residue to calculate SAScore on > </xs:documentation></xs:annotation> > </xs:attribute> > <xs:attribute name="threshold" type="real"> > <xs:annotation><xs:documentation xml:lang="en"> > Fail if the SAScore is greater than or equal to this value.