Configuration page

images/download/attachments/49184773/image2017-6-20_13_35_22.png

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

Additional Field Configuration

PARAMETER

COMMENTS

DATA

EmailFieldName

Additional data field name that contains the e-mail address of the submitter in case of successful registrations

EMAIL

EmailFailedFieldName

Additional data field name that contains the e-mail address of the submitter in case of failed registrations

FAILED_EMAIL

ToBeReviewed

Additional data field name that is used to force a submission to manual review

TO BE REVIEWED

Autoregister Configuration

PARAMETER

COMMENTS

DATA

AutoAssignSubmissionToChemist

Controls if a failing submission should be assigned automatically to the submitter

false

Bulkloader Configuration

PARAMETER

COMMENTS

DATA

WebServiceHost

 

[ ]

WebServicePort

 

[ ]

UseUnmappedFields

 

false

Client Configuration

PARAMETER

COMMENTS

DATA

DateFormat

Expected date format

yyyy-MM-dd HH:mm:ss

RegistrationSettings

Client side configuration settings for the Registration page

{
"isRegisterWithCnButtonVisible" : true
,"isSmallStructureLayoutModeEnabled" : false
,"isAdvancedModeEnabled" : false
,"structureDetailForm": {
"title" : "Submission Details"
,"id" : "structureDetails"
,"position" : "leftcolumn"
,"isExpanded" : true
,"fields" : [
{"fieldName": "lnbRef", "additional": false }
,{"fieldName": "source", "additional": false }
,{"fieldName": "molWeight", "additional": false }
,{"fieldName": "submitter", "additional": false }
]
}
}

StagingSettings

Client side configuration settings for the Staging area

{
"maxItemsPerPage": 50,
"defaultColumns": [
{
"label" : "ID",
"searchable" : true,
"sortable" : true,
"referenceKey" : "submissionId",
"colWidth" : 94,
"isDate" : false,
"renderer" : "submissionlink"
},
{
"label" : "Library",
"searchable" : true,
"sortable" : true,
"referenceKey" : "library",
"colWidth" : 168,
"isDate" : false,
"renderer" : "text"
},
{
"label" : "LnbRef",
"searchable" : true,
"sortable" : true,
"referenceKey" : "lnbRef",
"colWidth" : 96,
"isDate" : false,
"renderer" : "text"
},
{
"label" : "Created on",
"searchable" : true,
"sortable" : true,
"referenceKey" : "created",
"colWidth" : 160,
"isDate" : true,
"renderer" : "date"
},
{
"label" : "Source",
"searchable" : true,
"sortable" : true,
"referenceKey" : "source",
"colWidth" : "",
"isDate" : false,
"renderer" : "text"
},
{
"label" : "Submitter",
"searchable" : true,
"sortable" : true,
"referenceKey" : "creatorId",
"colWidth" : "",
"isDate" : false,
"renderer" : "text"
},
{
"label" : "Opened by",
"searchable" : true,
"sortable" : true,
"referenceKey" : "inProgressUserId",
"colWidth" : "",
"isDate" : false,
"renderer" : "text"
},
{
"label" : "Current status",
"searchable" : true,
"sortable" : false,
"referenceKey" : "status",
"colWidth" : "",
"isDate" : false,
"renderer" : "status"
}
],
 
"tabs": [
{
"label" : "All submissions",
"filters" : []
},
{
"label" : "My staging",
"groups" : [],
"filters" : [{
"referenceKey": "inProgressUserId",
"value": "${currentUsername}"
}]
},
{
"label" : "Unassigned",
"groups" : [],
"filters" : [{
"referenceKey": "inProgressUserId",
"value": ""
}]
}
]
}

SubmissionSettings

Client side configuration settings for the Submission page

{
"editableFields": [
{
"label" : "LnbRef"
,"referenceObject" : "summary"
,"referenceKey" : "lnbRef"
,"editable" : true
}
,{
"label" : "Molweight"
,"referenceObject" : "structure"
,"referenceKey" : "overridedMwt"
,"editable" : true
}
,{
"label" : "Restriction"
,"referenceObject" : "structure"
,"referenceKey" : "restricted"
,"editable" : true
}
]
,"readOnlyFields": [
{
"label" : "Created by"
,"referenceObject" : "summary"
,"referenceKey" : "userId"
,"editable" : false
}
,{
"label" : "Source"
,"referenceObject" : "summary"
,"referenceKey" : "source"
,"editable" : false
}
,{
"label" : "Calculated molweight"
,"referenceObject" : "structure"
,"referenceKey" : "mwt"
,"editable" : false
}
,{
"label" : "Molecular formula"
,"referenceObject" : "structure"
,"referenceKey" : "mf"
,"editable" : false
}
,{
"label" : "Library"
,"referenceObject" : "summary"
,"referenceKey" : "library"
,"editable" : false
}
,{
"label" : "Submitter"
,"referenceObject" : "summary"
,"referenceKey" : "creatorId"
,"editable" : false
}
]
}

AmendmentSettings

Client side configuration settings for the Browse page

{
"lotLevelIdName":"ln"
,"primaryData" : [
{
"label": "LnbRef"
,"scopeReference": "selectedNode.data.lnbRef"
,"showIfEmpty" : false
}
,{
"label": "Molecular Formula"
,"scopeReference": "registryStructure.mf"
,"showIfEmpty" : true
}
,{
"label": "Mol Weight"
,"scopeReference": "registryStructure.mwt"
,"showIfEmpty" : true
}
,{
"label": "User Specified Mol Weight"
,"scopeReference": "registryStructure.overridedMwt"
,"showIfEmpty" : false
}
,{
"label": "Source"
,"scopeReference": "registryStructure.source"
,"showIfEmpty" : false
}
]
,"secondaryData" : [
{
"label": "Created by"
,"scopeReference": "selectedNode.data.createdBy"
,"showIfEmpty" : false
}
,{
"label": "Submitter"
,"scopeReference": "registryStructure.creatorId"
,"showIfEmpty" : false
}
,{
"label": "Modified by"
,"scopeReference": "selectedNode.data.modifiedBy"
,"showIfEmpty" : false
}
,{
"label": "Created on"
,"scopeReference": "selectedNode.data.createdOn"
,"showIfEmpty" : true
}
,{
"label": "Modified on"
,"scopeReference": "selectedNode.data.modifiedOn"
,"showIfEmpty" : true
}
]
}

RegSummaryLinkButton

Client side configuration settings for the link button available on the

registration summary dialog
Example setting:

{
"enabled": true,
"buttonText": "Google search",
"buttonIcon": "",
"landingPage": "http://www.google.com/search",
"parameters": [
{
"key": "q",
"value": "lnbRef"
},
]
}
{
"enabled": false,
"buttonText": "MyButton",
"buttonIcon": "",
"landingPage": "http://www.notconfigured.yet",
"parameters": [
{
"key": "myParameter",
"value": "lnbRef"
},
{
"key": "myFavouriteButton",
"value": "cn"
}
]
}

Globals

 

{
"serviceUrl": "..",
"productionBuild": false,
"isDashboardPollingEnabled": true
}

RegistrationSummaryDialog

Client side configuration settings for the registration summary dialog

[
{
"label": "PCN"
,"referenceKey": "pcn"
}
,{
"label": "CN"
,"referenceKey": "cn"
}
,{
"label": "LN"
,"referenceKey": "ln"
}
,{
"label": "LnbRef"
,"referenceKey": "lnbRef"
}
]

NavData

Client side configuration settings for the navigation bar

{
"mainMenu" : [
{
"title": "Registration",
"href": "/registration",
"modal": false,
"external": false,
"rolesAllowed": ["AUTOREGISTER", "ADVANCED_AUTOREGISTER"]
},
{
"title": "Upload",
"href": "/upload",
"modal": false,
"external": false,
"rolesAllowed": ["BULKLOADER"]
},
{
"title": "Staging",
"href": "/staging",
"modal": false,
"external": false,
"rolesAllowed": ["STAGING_VIEW_SUBMISSION"]
}
]
,"profileMenu" : [
{
"title": "Profile",
"href": "/profile",
"modal": false,
"external": false,
"rolesAllowed": ["SELF_ADMINISTRATION"]
},
{
"title": "Administration",
"href": "/admin",
"modal": false,
"external": false,
"rolesAllowed": [
"ADD_SALT_SOLVATE",
"ROLE_DICTIONARY_MODIFY",
"USER_ADMINISTRATION"
]
},
{
"title": "Access Control",
"href": "./accesscontrol.html",
"modal": false,
"external": true,
"rolesAllowed": [
"USER_ADMINISTRATION",
"ROLE_ACL_MODIFY_PROJECTS",
"ROLE_ACL_MODIFY_PROJECTDETAILS"
]
}
]
,"actionBar" : [
{
"title": "Search",
"href": "/search",
"modal": false,
"external": false,
"image": "style/svg/search_48.svg",
"rolesAllowed": ["SEARCH_STRUCTURES"]
},
{
"title": "Browse",
"href": "/browse",
"modal": false,
"external": false,
"image": "style/svg/browse_48.svg",
"rolesAllowed": ["AMENDMENT_PAGE_READ"]
}
]
}

HideSaltSolvates

Salts and Solvates can be hidden from the UI, and also the salt/solvate upload from and SDFile is prohibited.

false

Downstream Configuration

PARAMETER

COMMENTS

DATA

PublishEnabled

Controls if JMS publishing of changes is enabled

true

FusedImageFormat

Image format for the fused structure in the published message

mol:V3

Email Configuration

PARAMETER

COMMENTS

DATA

SendEmailNotification

Controls if e-mail notification should be sent about the result of the registration

false

SendEmailNotificationToSpecifiedAddress

Controls if e-mail notification should be sent to the address specified in the submission

true

EmailSenderAddress

Displayed e-mail address from where the notifications are sent

[email protected]

EmailTemplateSubmissionFeedback

Velocity template of the e-mail content about the result of the registration

submissionFeedback.vm

EmailTemplateSubmissionAttemptFeedback

Velocity template of the e-mail content about the result of the failed registration

submissionAttemptFeedback.vm

EmailTemplatePendingSubmissionNotification

Velocity template of the e-mail content about the list of pending items in Staging area

pendingSubmissionNotification.vm

pendigSubmissionNotificationEnabled

Controls if regular e-mails should be sent about the pending items in Staging area

false

pendingSubmissionTimeIntervalHours

Length of time interval in hours after which a submission in Staging area is considered to be pending

24

ID Configuration

PARAMETER

COMMENTS

DATA

IdGenerator

Class name of the corporate ID generator

com.chemaxon.registry.identifier.DefaultSequenceGenerator

PcnAllocationLimit

Maximum number of IDs that can be allocated for external use

1000

IdProperties

Configuration of the built-in ID generator

#constant prefix/sufix of a parent identifier: pcn.cnst
#pcn separator (if any): pcn.separator
#increment type (Field.DataType enum value): pcn.increment
#format placeholder for increment value
#decimal format: pcn.increment.format
 
#constant prefix/sufix of a version identifier: cn.cnst
#cn separator (if any): cn.separator
#increment type (Field.DataType enum value): cn.increment=STRING
#format placeholder for increment value: cn.increment.format
#specify structure field additional data format like this: additionalData.project: cn.str.field
#cn is composed of PCN + cn increment
 
#constant prefix/sufix of a lot identifier: ln.cnst
#ln separator (if any): ln.separator
#increment type (Field.DataType enum value): ln.increment
#format placeholder for increment value: ln.increment.format
#specify structure field additional data format like this: additionalData.project: ln.str.field
#ln is composed of PCN + ln separator + ln increment ! make sure its unique

{
"cn.increment.format": "%s",
"pcn.str.field": "",
"ln.increment.format": "%03d",
"cn.cnst": "",
"pcn.sequence.format": "pcn.cnst, pcn.increment",
"pcn.increment": "INT",
"cn.increment": "STRING",
"ln.start": "1",
"pcn.increment.format": "%d",
"ln.sequence.format": "pcn.cnst, pcn.increment, ln.separator, ln.increment",
"ln.separator": "-",
"cn.separator": "",
"ln.cnst": "",
"pcn.cnst": "CXN",
"ln.str.field": "",
"pcn.start": "1",
"cn.str.field": "",
"cn.sequence.format": "pcn.cnst, pcn.increment, cn.increment",
"ln.increment": "INT",
"cn.start": "A",
"pcn.separator": ""
}

Mixture Ranges Configuration

PARAMETER

COMMENTS

DATA

RangeDefinition

Ranges and the number of maximum compounds can be defined for multi-component compounds.

{
"ranges": [
{
"id": 1,
"name": "21-44%",
"lowerLimit": 21,
"upperLimit": 45
},
{
"id": 2,
"name": "45-55%",
"lowerLimit": 45,
"upperLimit": 55
},
{
"id": 3,
"name": "56-79%",
"lowerLimit": 55,
"upperLimit": 79
},
{
"id": 4,
"name": "X%",
"lowerLimit": 0,
"upperLimit": 0
},
{
"id": 5,
"name": "Y%",
"lowerLimit": 0,
"upperLimit": 0
},
{
"id": 6,
"name": "Z%",
"lowerLimit": 0,
"upperLimit": 0
}
]
}

Polymer Configuration

A rule example:

{
"rules": [
{
"leavingGroup1": "COBOC",
"leavingGroup2": "Cl"
},
{
"leavingGroup1": "CCOBOCC",
"leavingGroup2": "I"
}
]
}

More details about generating polymers within the Compound Registration system can be found here.

Scheduler Configuration

PARAMETER

COMMENTS

DATA

PendingSubmissionsNotificationCronTimer

 

0 0 0 * * MON-FRI

DownstreamCronTimer

 

*/5 * * * * MON-FRI

Search Configuration

PARAMETER

COMMENTS

DATA

Parent

-

Parent
[
{
"fieldName": "structure"
,"additional": false
}
,{
"fieldName": "cst"
,"additional": false
}
,{
"fieldName": "pcn_reg"
,"additional": false
}
,{
"fieldName": "parentRegisteredBy"
,"additional": false
}
,{
"fieldName": "parentCreatedOn"
,"additional": false
}
,{
"fieldName": "mwtStructure"
,"additional": false
}
,{
"fieldName": "mf"
,"additional": false
}
]

Version

 

Version
[
{
"fieldName": "structure"
,"additional": false
}
,{
"fieldName": "cst"
,"additional": false
}
,{
"fieldName": "cn_reg"
,"additional": false
}
,{
"fieldName": "versionRegisteredBy"
,"additional": false
}
,{
"fieldName": "versionCreatedOn"
,"additional": false
}
,{
"fieldName": "mwtVersionWithSalt"
,"additional": false
}
,{
"fieldName": "mf"
,"additional": false
}
]

Lot

 

Lot
[
{
"fieldName": "structure"
,"additional": false
}
,{
"fieldName": "cst"
,"additional": false
}
,{
"fieldName": "ln_reg"
,"additional": false
}
,{
"fieldName": "lotRegisteredBy"
,"additional": false
}
,{
"fieldName": "lotCreatedOn"
,"additional": false
}
,{
"fieldName": "mwtVersionWithSalt"
,"additional": false
}
,{
"fieldName": "mf"
,"additional": false
}
]

Security Configuration

PARAMETER

COMMENTS

DATA

ProjectBasedFilteringEnabled

If disabled, data can be accessed by anyone, regardless of the defined projects

disabled

Filter level: Preparation

If ProjectBasedFilteringEnabled is ON and Preparation is set for the filter: after registering a lot, the user will able to access only those preparations (lots), for which he has specific Project access

Preparation (default)

Filter level: Version

If ProjectBasedFilteringEnabled is ON and Version is set for the filter: after registering a lot, the user will able to access all preparations (lots), even though he has not specific Project access to all.

Version

Filter level: Parent

If ProjectBasedFilteringEnabled is ON and Parent is set for the filter: after registering a lot, the user will able to access all preparations (lots) and versions, even though he has not specific Project access to all.

Parent

Standardizer Configuration

PARAMETER

COMMENTS

DATA

StandardizerGeneralConfig

Standardizer configuration - EXAMPLE

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 Exact="false" ID="Transform Nitro" SearchOptions="" Structure="[O:3]=[N:1]=[O:2]&gt;&gt;[#8-:2]-[#7+:1]=[O:3]" format="cxsmarts"/>
<RemoveExplicitH ID="RemoveExplicitH" Lonely="false" Charged="false" Mapped="false" Isotopic="false" Radical="false" Wedged="false"/>
</Actions>
</StandardizerConfiguration>

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"/>
<RemoveExplicitH ID="RemoveExplicitH" Lonely="false" Charged="false" Mapped="false" Isotopic="false" Radical="false" Wedged="false"/>
</Actions>
</StandardizerConfiguration>

Stereo Configuration

PARAMETER

COMMENTS

DATA

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;;;;;

IncludeHeteroAtomInStereoAnalysis

Controls whether to include hetero atoms in stereo analysis report

false (default)

Structure Checker Configuration

PARAMETER

COMMENTS

DATA

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="do_not_fix"/>
<RadicalChecker FixMode="fix" FixerClassName="chemaxon.fixers.RemoveRadicalFixer"/>
<MultiCenterChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.RemoveAtomFixer"/>
<ValenceErrorChecker FixMode="fix" FixerClassName="chemaxon.fixers.ValenceFixer" allowTraditionalNitrogen="true"/>
<CoordinationSystemErrorChecker FixMode="do_not_fix" FixerClassName="chemaxon.fixers.RemoveBondFixer"/>
<CovalentCounterionChecker FixMode="fix" FixerClassName="chemaxon.fixers.CovalentCounterionFixer"/>
<SubstructureChecker FixMode="do_not_fix" name="Acylhalide_substructure_found" reactionSmarts="[Cl,Br,F,I]C=O "/>
</checkers>
 

StructureCheckerConfig.REGISTRAR

Structure checker configuration for the specified source

EXAMPLE

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>

Structure Display Configuration

PARAMETER

COMMENTS

DATA

ShowCST

Controls if CSTs should be displayed on the fused structure image

true

ShowsaltSolvate

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

true

ShowComponentPCN

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

true

ShowRanges

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

true

ShowVersionLevel

Controls if version level should be displayed on the Browse page

true

Switchers Configuration

PARAMETER

COMMENTS

DATA

SwitchersProperties

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

SwitchersProperties
{
"REGISTER_NEW_LOTS.WEBREG": "true",
"REJECT_DUPLICATED_IDS.ELNB": "true",
"REGISTER_NEW_VERSIONS.ELNBCRO": "true",
"REGISTER_2D_TAUTOMER_PARENT_MATCHES.ELNB": "false",
"REGISTER_2D_TAUTOMER_PARENT_MATCHES.REGISTRAR": "false",
"ANALYZE_SALT_SOLVATE_FRAGMENTS.REGISTRAR": "true",
"REGISTER_2D_PARENT_MATCHES.ELNB": "false",
"REGISTER_2D_PARENT_MATCHES.ELNBCRO": "false",
"REGISTER_RESTRICTED_MATCHES.REGISTRAR": "false",
"REGISTER_UNKNOWN_CST.WEBREG": "true",
"REGISTER_TAUTOMER_PARENT_MATCHES.ELNB": "false",
"REGISTER_NEW_VERSIONS.REGISTRAR": "true",
"REGISTER_RESTRICTED_MATCHES.BULKLOAD": "false",
"STEREO_COMMENT_CHECK.ELNBCRO": "false",
"REGISTER_2D_TAUTOMER_PARENT_MATCHES.BULKLOAD": "false",
"REGISTER_2D_TAUTOMER_PARENT_MATCHES.WEBREG": "false",
"REJECT_DUPLICATED_IDS.WEBREG": "false",
"ANALYZE_SALT_SOLVATE_FRAGMENTS.WEBREG": "true",
"REJECT_DUPLICATED_IDS.REGISTRAR": "false",
"PERFORM_QUALITY_CHECKS.BULKLOAD": "true",
"REGISTER_UNKNOWN_CST.BULKLOAD": "true",
"REGISTER_RESTRICTED_MATCHES.WEBREG": "false",
"REGISTER_UNKNOWN_CST.ELNB": "true",
"REGISTER_UNKNOWN_CST.ELNBCRO": "true",
"REGISTER_TAUTOMER_PARENT_MATCHES.ELNBCRO": "false",
"REGISTER_TAUTOMER_PARENT_MATCHES.BULKLOAD": "false",
"REJECT_DUPLICATED_IDS.BULKLOAD": "false",
"REGISTER_TAUTOMER_PARENT_MATCHES.WEBREG": "false",
"REGISTER_NEW_VERSIONS.WEBREG": "true",
"ANALYZE_SALT_SOLVATE_FRAGMENTS.ELNBCRO": "true",
"REGISTER_NEW_VERSIONS.BULKLOAD": "true",
"STEREO_COMMENT_CHECK.ELNB": "false",
"PERFORM_QUALITY_CHECKS.ELNBCRO": "true",
"REGISTER_UNKNOWN_CST.REGISTRAR": "true",
"PERFORM_QUALITY_CHECKS.ELNB": "true",
"REGISTER_NEW_LOTS.ELNBCRO": "true",
"REGISTER_2D_PARENT_MATCHES.WEBREG": "true",
"REGISTER_NEW_LOTS.REGISTRAR": "true",
"STEREO_COMMENT_CHECK.WEBREG": "true",
"STEREO_COMMENT_CHECK.REGISTRAR": "false",
"REJECT_DUPLICATED_IDS.ELNBCRO": "true",
"REGISTER_RESTRICTED_MATCHES.ELNB": "false",
"REGISTER_2D_PARENT_MATCHES.REGISTRAR": "true",
"STEREO_COMMENT_CHECK.BULKLOAD": "false",
"REGISTER_TAUTOMER_PARENT_MATCHES.REGISTRAR": "false",
"REGISTER_RESTRICTED_MATCHES.ELNBCRO": "false",
"REGISTER_NEW_LOTS.ELNB": "true",
"PERFORM_QUALITY_CHECKS.WEBREG": "true",
"REGISTER_NEW_LOTS.BULKLOAD": "true",
"REGISTER_2D_TAUTOMER_PARENT_MATCHES.ELNBCRO": "false",
"REGISTER_2D_PARENT_MATCHES.BULKLOAD": "true",
"ANALYZE_SALT_SOLVATE_FRAGMENTS.ELNB": "true",
"PERFORM_QUALITY_CHECKS.REGISTRAR": "true",
"REGISTER_NEW_VERSIONS.ELNB": "true",
"ANALYZE_SALT_SOLVATE_FRAGMENTS.BULKLOAD": "false"
}

  1. Register new lots
    When the switcher is set to false, the r egistration of new lots under a matching version is not allowed. The submission will fall to the Staging area with "OperationNotAllowed" status message. The submission can be picked up and registered from the Staging area through the Submission page.

  2. Register new versions

    When the switcher is set to false, the r egistration of new versions is not allowed. The submission will fall to the Staging area with "OperationNotAllowed" status message. The submission can be picked up and registered from the Staging area through the Submission page.

  3. Register with unknown CST

    If during registration an unknown CST (Chemically Significant Text) is provided, registration will be allowed only if the switcher is set to true. Otherwise, it will fall to the Staging area. From the Staging area again the submission can be successfully registered only if the switcher is set to true.
    "UnknownCST" is considered a CST that is not present in the CST dictionary.

  4. Register Restricted matches

    When the switcher is set to false, the r egistration of compounds having a positive integer other than 0 for the restriction value is not allowed.

  5. Register 2D Parent Matches

    When the switcher is set to false, the registration of structures that are stereo and/or CST matches of already existing ones is not allowed. The submission will fall to the Staging area with "Parent2DMatch" status message. The submission can be picked up and registered from the Staging area through the Submission page.

    Structure to be registered

    Registered structure

    Match type

    images/download/thumbnails/49184773/image2017-3-21_23_20_31.png

    images/download/thumbnails/49184773/image2017-3-21_23_21_29.png

    2D (stereroisomer)

    images/download/thumbnails/49184773/image2017-3-21_23_20_31.png

    images/download/thumbnails/49184773/image2017-3-21_23_22_37.png

    2D (CST different)

  6. Register Tautomer Parent Matches

    When the switcher is set to false, the registration of structures that are tautomer matches of already existing ones is not allowed. The submission will fall to the Staging area with "ParentTautomerMatch" status message. The submission can be picked up and registered from the Staging area through the Submission page if the switcher will be enabled.

    Structure to be registered

    Registered structure

    Match type

    images/download/thumbnails/49184773/image2017-3-21_23_31_1.png

    images/download/thumbnails/49184773/image2017-3-21_23_30_19.png

    Tautomer

  7. Register 2D_Tautomer Parent Matches

    When the switcher is set to false, the registration of structures that are stereo-tautomer matches of already existing ones is not allowed . The submission will fall to the Staging area with "Parent2DTautomerMatch" status message. The submission can be picked up and registered from the Staging area through the Submission page if the switcher will be enabled.

    Structure to be registered

    Registered structure

    Match type

    images/download/thumbnails/49184773/image2017-3-21_23_39_8.png

    images/download/thumbnails/49184773/image2017-3-21_23_39_41.png

    Tautomer & 2D (Tautomer and stereo)

  8. Perform Quality Checks

    Quality Checks are defined at the level of the entire registration service. This source-dependent system switcher controls whether the quality check should run or not.

  9. Analyze Salt/Solvate

         Analyze Salt/Solvate is a procedure capable of automated extraction of salt/solvate fragment from a compound's chemical structure and replace them with references to the corresponding records in the salts and solvates dictionary . It can be activated or deactivated as a part of the system switchers . The switcher is on by default for some sources, and can be applied manually to the records in the Staging area .

  10. Stereo Comment Check

    When the switcher is false, no stereo comment is required to be set in the corresponding Stereochemistry and Geometric isomerism fields and if values are provided those are not validated, they will be stored as provided. More info can be found here.

  11. Reject Duplicate Id

     If this switcher is on, a submission that has failed because of a duplicate Id error (like LnbRefDuplicated or LotIdDuplicated), will have a "Rejected Id" for the status and will be excluded from the Staging area. Users will not be able to retrieve these submissions, unless they specifically type the submission Id in the URL, like: https://your.domain.com/RegistryCxn/client/index.html#/submission? submissionId=xxx .
    The "REJECT_DUPLICATED_IDS" switcher is "true" by default: in case of duplicate Id, the submission will fall to the Staging area, where the user can correct the Id in order to register the submission.

Validation Configuration

PARAMETER

COMMENTS

DATA

ValidateSource

Controls if source should be validated during the registration

true

ValidSources

List of valid sources

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

ValidateLNBRef

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

true

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}$

ValidateLotId

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

false

ValidateLotIdUnique

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

true

RoundMultiplicity

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

true

SaltMultiplicityScale

Number of decimal places in salt multiplicity

0

SolvateMultiplicityScale

Number of decimal places in solvate multiplicity

1

PositiveChargeCheck

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

true

UnbalancedChargeCheck

Controls whether the check for unbalanced charges should be enabled

true

MaxMixtureComponentCount

Maximum number of components in a multi-component structure

4

AutoCompleteEmptyLnbRefWithLn

Registration is made even if no LnbRef is provided. After registration LnbRef field will be updated with the LN value.

true

EnableVirtualCompoundRegistration

"Virtual Compounds" registration can be set to be available on the Registration and Upload pages. If it is enabled, on the Upload page a field with true/false value can be mapped to "Virtual Compound".

false

Workflow Configuration

PARAMETER

COMMENTS

DATA

WorkflowSteps (Default)

 

[ ]

WorkflowSteps (AMEND_PARENT)

Workflow steps when changing the parent

AmendmentIdTypeValidator,IdExistsValidator,ParentFieldValidator,FieldGenerator,EmptyStructureValidator,MarkushStructureValidator,ParentMultiplicityValidator,ChargeValidator,AmfValidator,RejectParentStructureTypeChangeValidator,SingleStructureValidator,StructureChangeForAmendmentValidator

WorkflowSteps (REGISTER_MANUAL)

Workflow steps when registering from the Submission page

SourceValidator,LotIdValidator,LnbRefValidator,LnbRefChangeValidation,FieldValidator,FieldGenerator,EmptyStructureValidator,MarkushStructureValidator,StandardizerErrorValidator,AmfValidator,SaltSolvateValidator,ParentMultiplicityValidator,SaltFragmentsValidator,ChargeValidator,StructureQualityCheckerValidator,StereoCommentsGenerator

WorkflowSteps (REGISTER_AUTO)

Workflow steps when registering from the Registration page

SourceValidator,LotIdValidator,LnbRefValidator,ToBeReviewedValidator,RejectMarkushValidator,FieldValidator,FieldGenerator,EmptyStructureValidator,MarkushStructureValidator,StandardizerErrorValidator,AmfValidator,SaltSolvateValidator,ParentMultiplicityValidator,SaltFragmentsValidator,ChargeValidator,StructureCheckerValidator,StructureQualityCheckerValidator,SaltFragmentsValidator,StereoCommentsValidator

WorkflowSteps (AMEND_LOT)

Workflow steps when changing the lot

AmendmentIdTypeValidator,IdExistsValidator,PreparationFieldValidator,FieldGenerator,EmptyStructureValidator,MarkushStructureValidator,StandardizerErrorValidator,AmfValidator,SaltSolvateValidator,ParentMultiplicityValidator,ChargeValidator,StructureQualityCheckerValidator,StructureChangeForAmendmentValidator

WorkflowSteps (AMEND_VERSION)

Workflow steps when changing the version

AmendmentIdTypeValidator,IdExistsValidator,VersionFieldValidator,FieldGenerator,EmptyStructureValidator,MarkushStructureValidator,StandardizerErrorValidator,AmfValidator,SaltSolvateValidator,ParentMultiplicityValidator,ChargeValidator,StructureChangeForAmendmentValidator

WorkflowSteps (REGISTER_LOT)

Workflow steps when using the Register lot option (from the Registration/Submission/Browse pages)

RegisterLotValidator,LotIdValidator,LnbRefValidator,LnbRefChangeValidation,FieldValidator,FieldGenerator

Structure Editor Configuration

PARAMETER

COMMENTS

DATA

EditorType (Default)

The default structure editor can be set

"MARVIN_JS"