Business Workflow Settings and Web UI Customization

The following configuration options are exposed via the administration web UI:

DOMAIN

PARAMETER

COMMENTS

DATA

registration.searchConfig

DissimilarityThreshold

Dissimilarity threshold for Markush overlap search

0.95f

registration.standardizerConfig

StandardizerGeneralConfig

Standardizer configuration

Default value
<?xml version="1.0" encoding="UTF-8"?>
<StandardizerConfiguration>
<Actions>
<Dearomatize ID="Dearomatize"/>
<Sgroups ID="ExpandGroups" Exclude="Boc,Z,Ala,A" Act="Expand"/>
<Transformation ID="Transform Nitro" Structure="[O-:2][N+:1]=[O:3]&gt;&gt;[O:2]=[N:1]=[O:3] |^1:1,4,(-6.41,.62,;-5.08,-.16,;-3.74,.62,;1.92,.31,;3.51,.31,;5,.31,)|" SearchOptions="sep=, undefinedRAtom:a"/>
<Transformation ID="Transform Nitroso" Structure="[#6][NH2+:1][O;X1-:2]&gt;&gt;[#6][N:1]=[O:2] |(-7.95,.49,;-6.41,.49,;-5.64,1.83,;3.01,.26,;4.6,.26,;5.32,1.59,)|"/>
<RemoveExplicitH ID="RemoveExplicitH" Lonely="false" Charged="false" Mapped="false" Isotopic="false" Radical="false" Wedged="false"/>
</Actions>
</StandardizerConfiguration>

registration.standardizerConfig

StandardizerParentConfig

Standardizer configuration used for the parent level – DO NOT MODIFY

Default value
<?xml version="1.0" encoding="UTF-8"?>
<StandardizerConfiguration>
<Actions>
<Neutralize ID="Neutralize"/>
<ClearIsotopes ID="ClearIsotopes"/>
<RemoveExplicitH ID="RemoveExplicitH" Lonely="false" Charged="false" Mapped="false" Isotopic="false" Radical="false" Wedged="false"/>
</Actions>
</StandardizerConfiguration>

registration.stereo

StereoCommentsConfig

Logic of stereo comment generation – DO NOT MODIFY

Default value
;TOTAL_DOUBLE_BONDS;CROSS_STRAIGHT;E;Z;MAJOR_DOUBLE_BOND;UNKNOWN_DOUBLE_BOND;TOTAL_STEREOCENTERS;MAJOR_STEREOCENTER;RESOLVED_KNOWN;RESOLVED_UNKNOWN_OR_FLAG;RESOLVED_UNKNOWN_KNOWN_RELATIVE;RACEMIC_AND_FLAG;RACEMIC_KNOWN_RELATIVE
db_none;0;;;;;;;;;;;;
db_e;1;0;1;0;0;0;;;;;;;
db_z;1;0;0;1;0;0;;;;;;;
db_known;2;0;1;1;0;0;;;;;;;
db_single_unknown;1;0;;;0;1;;;;;;;
db_equal_mixture;1;1;;;0;0;;;;;;;
db_unequal_mixture;1;;;;1;;;;;;;;
db_unknown;1;1;;;;;;;;;;;
sc_achiral;;;;;;;0;;;;;;
sc_diastereomeric_mixture;;;;;;;2;0;;;;1;0
sc_racemic_known_relative;;;;;;;2;0;;;;;2
sc_racemic;;;;;;;1;0;0;0;0;1;
sc_single_known;;;;;;;1;0;1;0;0;0;0
sc_single_unknown;;;;;;;1;0;;1;0;0;0
sc_single_unknown_known_relative;;;;;;;2;0;;;2;0;0
sc_unequal_mixture;;;;;;;1;1;;;;;

registration.stereo

IncludeHeteroAtomInStereoAnalysis

Controls whether to include hetero atoms in stereo analysis report

false

registration.structureCheckerConfig

StructureCheckerConfig.BULKLOAD

Structure checker configuration for the specified source

Default value
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<checkers>
<WigglyBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToSingleBondFixer"/>
<CrossedDoubleBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToWigglyDoubleBondFixer"/>
<StraightDoubleBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToWigglyDoubleBondFixer"/>
</checkers>
 

registration.structureCheckerConfig

StructureCheckerConfig.ELNB

Structure checker configuration for the specified source

Default value
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<checkers>
<WigglyBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToSingleBondFixer"/>
<CrossedDoubleBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToWigglyDoubleBondFixer"/>
<StraightDoubleBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToWigglyDoubleBondFixer"/>
</checkers>
 

registration.structureCheckerConfig

StructureCheckerConfig.ELNBCRO

Structure checker configuration for the specified source

Default value
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<checkers>
<WigglyBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToSingleBondFixer"/>
<CrossedDoubleBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToWigglyDoubleBondFixer"/>
<StraightDoubleBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToWigglyDoubleBondFixer"/>
</checkers>
 

registration.structureCheckerConfig

StructureCheckerConfig.REGISTRAR

Structure checker configuration for the specified source

Default value
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<checkers>
<WigglyBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToSingleBondFixer"/>
<CrossedDoubleBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToWigglyDoubleBondFixer"/>
<StraightDoubleBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToWigglyDoubleBondFixer"/>
</checkers>
 

registration.structureCheckerConfig

StructureCheckerConfig.WEBREG

Structure checker configuration for the specified source

Default value
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<checkers>
<WigglyBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToSingleBondFixer"/>
<CrossedDoubleBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToWigglyDoubleBondFixer"/>
<StraightDoubleBondChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.ConvertToWigglyDoubleBondFixer"/>
</checkers>
 

registration.structureCheckerConfig

StructureCheckerConfig

Source independent structure checker configuration (quality checks)

Default value
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<checkers>
<ThreeDimensionChecker FixMode="fix" FixerClassName="chemaxon.fixers.CleanFixer"/>
<RareElementChecker FixMode="ask"/>
<RadicalChecker FixMode="fix" FixerClassName="chemaxon.fixers.RemoveRadicalFixer"/>
<MultiCenterChecker FixMode="ask" FixerClassName="chemaxon.fixers.RemoveAtomFixer"/>
<ValenceErrorChecker FixMode="fix" FixerClassName="chemaxon.fixers.ValenceFixer" allowTraditionalNitrogen="true"/>
<CoordinationSystemErrorChecker FixMode="ask" FixerClassName="chemaxon.fixers.RemoveBondFixer"/>
<CovalentCounterionChecker FixMode="fix" FixerClassName="chemaxon.fixers.CovalentCounterionFixer"/>
<SubstructureChecker FixMode="ask" name="Acylhalide_substructure_found" reactionSmarts="[Cl,Br,F,I]C=O "/>
<WedgeErrorChecker FixMode="ask"/>
</checkers>
 

registration.structureDisplay

ShowCST

Controls if CSTs should be displayed on the fused structure image

true

registration.structureDisplay

ShowsaltSolvate

Controls if salts and solvates should be displayed on the fused structure image

true

registration.structureDisplay

ShowComponentPCN

Controls if component PCNs should be displayed on the fused structure image

true

registration.structureDisplay

ShowRanges

Controls if mixture ranges should be displayed on the fused structure image

true

registration.structureDisplay

ShowVersionLevel

Controls if version level should be displayed on the Amendment page

true

registration.switchersConfig

SwitchersProperties

System switcher configuration for all sources in java properties format ([SWITCHERNAME].[SOURCE]=[true/false])

Default value
ANALYZE_SALT_SOLVATE_FRAGMENTS.REGISTRAR=true
ANALYZE_SALT_SOLVATE_FRAGMENTS.ELNB=true
ANALYZE_SALT_SOLVATE_FRAGMENTS.BULKLOAD=false
ANALYZE_SALT_SOLVATE_FRAGMENTS.WEBREG=true
ANALYZE_SALT_SOLVATE_FRAGMENTS.ELNBCRO=true
 
REGISTER_NEW_LOTS.REGISTRAR=true
REGISTER_NEW_LOTS.ELNB=true
REGISTER_NEW_LOTS.BULKLOAD=true
REGISTER_NEW_LOTS.WEBREG=true
REGISTER_NEW_LOTS.ELNBCRO=true
 
REGISTER_NEW_VERSIONS.REGISTRAR=true
REGISTER_NEW_VERSIONS.ELNB=true
REGISTER_NEW_VERSIONS.BULKLOAD=true
REGISTER_NEW_VERSIONS.WEBREG=true
REGISTER_NEW_VERSIONS.ELNBCRO=true
 
REGISTER_2D_PARENT_MATCHES.REGISTRAR=true
REGISTER_2D_PARENT_MATCHES.ELNB=false
REGISTER_2D_PARENT_MATCHES.BULKLOAD=true
REGISTER_2D_PARENT_MATCHES.WEBREG=true
REGISTER_2D_PARENT_MATCHES.ELNBCRO=false
 
REGISTER_TAUTOMER_PARENT_MATCHES.REGISTRAR=false
REGISTER_TAUTOMER_PARENT_MATCHES.ELNB=false
REGISTER_TAUTOMER_PARENT_MATCHES.BULKLOAD=false
REGISTER_TAUTOMER_PARENT_MATCHES.WEBREG=false
REGISTER_TAUTOMER_PARENT_MATCHES.ELNBCRO=false
 
REGISTER_2D_TAUTOMER_PARENT_MATCHES.REGISTRAR=false
REGISTER_2D_TAUTOMER_PARENT_MATCHES.ELNB=false
REGISTER_2D_TAUTOMER_PARENT_MATCHES.BULKLOAD=false
REGISTER_2D_TAUTOMER_PARENT_MATCHES.WEBREG=false
REGISTER_2D_TAUTOMER_PARENT_MATCHES.ELNBCRO=false
 
REGISTER_RESTRICTED_MATCHES.REGISTRAR=false
REGISTER_RESTRICTED_MATCHES.ELNB=false
REGISTER_RESTRICTED_MATCHES.BULKLOAD=false
REGISTER_RESTRICTED_MATCHES.WEBREG=false
REGISTER_RESTRICTED_MATCHES.ELNBCRO=false
 
PERFORM_QUALITY_CHECKS.REGISTRAR=true
PERFORM_QUALITY_CHECKS.ELNB=true
PERFORM_QUALITY_CHECKS.BULKLOAD=true
PERFORM_QUALITY_CHECKS.WEBREG=true
PERFORM_QUALITY_CHECKS.ELNBCRO=true
 
REJECT_DUPLICATED_IDS.REGISTRAR=false
REJECT_DUPLICATED_IDS.ELNB=true
REJECT_DUPLICATED_IDS.BULKLOAD=false
REJECT_DUPLICATED_IDS.WEBREG=false
REJECT_DUPLICATED_IDS.ELNBCRO=true
 
REGISTER_DICTIONARY_CST.REGISTRAR=true
REGISTER_DICTIONARY_CST.ELNB=true
REGISTER_DICTIONARY_CST.BULKLOAD=true
REGISTER_DICTIONARY_CST.WEBREG=true
REGISTER_DICTIONARY_CST.ELNBCRO=true
 
STEREO_COMMENT_CHECK.REGISTRAR=false
STEREO_COMMENT_CHECK.ELNB=false
STEREO_COMMENT_CHECK.BULKLOAD=false
STEREO_COMMENT_CHECK.WEBREG=true
STEREO_COMMENT_CHECK.ELNBCRO=false

registration.validationConfig

ValidateSource

Controls if source should be validated during the registration

true

registration.validationConfig

ValidSources

List of valid sources

["REGISTRAR","ELNB","BULKLOAD","WEBREG","ELNBCRO"]

registration.validationConfig

ValidateLNBRef

Controls if LnbRef should be validated against the regular expressions during the registration

true

registration.validationConfig

ValidateLnbRefRegexp

List of regular expressions used to validate the submitted LnbRef

^[N]{1}[0-9]{3,6}-[0-9]{1,4}-[0-9]{1,4}$ ^[A-Z0-9]{1,20}$

registration.validationConfig

ValidateLotId

Controls if the existence of Lot ID should be validated during the registration

true

registration.validationConfig

ValidateLotIdUnique

Controls if the uniqueness of Lot ID should be validated during the registration

true

registration.validationConfig

RoundMultiplicity

Controls if salt/solvate multiplicity should be rounded during the registration

true

registration.validationConfig

SaltMultiplicityScale

Number of decimal places in salt multiplicity

0

registration.validationConfig

SolvateMultiplicityScale

Number of decimal places in solvate multiplicity

1

registration.validationConfig

PositiveChargeCheck

Controls whether the check for stuctures with positive charges should be enabled

true

registration.validationConfig

UnbalancedChargeCheck

Controls whether the check for unbalanced charges should be enabled

true

registration.validationConfig

MaxMixtureComponentCount

Maximum number of components in a multi-component structure

4