{info} Temporarily removed feature: The improvement 'Searching for IDs is case-insensitive in quick search, bulk move, load by Id actions and on the Search page' has been reverted due to causing performance issues. With that performance is again comparable to version prior to 20.16.0.
Groups were not listed and 'Duplicate key' error message was received on the Administration page when more than 1000 user to group mappings were used.
{info} The bugfix for 'Image was not regenerated when the CST was removed from the submission and it was saved in Staging area.' from version 20.16.0 was reverted due to escalating defects when using the Search page when multi-component compounds were registered.
JChem version is upgraded to 20.16.0, JChem table: 20120000.
Searching for IDs is case-insensitive in quick search, bulk move, load by Id actions and on the Search page.
User Search Filter for ActiveDirectory-based authentication can now be configured from the Administration page, and from the registry.properties file (parameter name: RegAuthADSearchFilter).
{info} Please note that if you previously had AD enabled and you were using usernames like "user@company.local", then additional configuration might be needed for you. Please refer to the Authentication documentation (RegAuthADSearchFilter).
During registration the components were not always published in downstream before the multi-component structure.
When assigning submissions to users the recent assignee selection showed deactivated users as well.
Image was not regenerated when the CST was removed from the submission and it was saved in staging area.
Bulk actions
Bulk Move Lots supports moving lots between no structure compounds.
Revision of error messages for Bulk Move Lot operations to be more indicative.
Lots are sorted by creation date on Browse page.
Isomers
Configuration option has been added to admin page to globally control Isomer label generation in case of OR-flag enhanced molecule registration.
Isomer flag is not added anymore while submission is not successfully registered.
Atropisomers
UX improvements
API change
Bulk move lots action did not create downstream update messages.
Bulk deletion action did not create downstream update messages.
Bulk move lots failed with empty message when field value generation was not successful.
Deletion of a bulk upload did not change the modification date and modifier user of the uploaded records.
Lot deletion saved modification date with wrong timezone in the database.
During bulk upload of identical structures with OR enhanced stereo flag in the same file, sometimes the same isomer label was assigned to more than one record.
Fixed Parent level amendment and Lot level amendment in case of atropisomers.
When a structure with CST was registered and the same structure was registered as a salt, the CST would also be present on the salt.
“Register all” action on the bulk upload summary page was not working correctly for No structure compounds without CST.
Manual CST input was ignored when "Load from database" action was used.
Downloaded SD files from the upload page contained wrong letter case for the project field.
When both system Project field and an additional data field ‘Project’ were present, the values of the additional data field were duplicated for the system Project field.
It was not possible to remove the last value from additional data fields with 'multiple input values' during an amendment.
After accepting a suggested structure from the suggestion list, attempting to further edit the structure with MarvinJS as structure editor was causing an application error.
When LnbRef was set as the primary identifier, the LN was not displayed for the given lot on the Browse page.
New compound was registered after adding a version to an already existing compound.
Temporarily you cannot add new Sources to the system. The previously created Sources can be still used and configured.
Parent level amendment of atropisomers may remove atropisomeric wedge bond
JChem and Marvin versions are upgraded to 20.8, JChem table: 20060000. Support for atropisomer M/P stereo flag calculation within MarvinJS is available
Atropisomers can be distinguished during autoregistration
Atropisomers can be searched on the Search page
Add new value bulk action for registered compounds is introduced. Multiple compounds on the search page can be selected to add a new additional data value to them. Additional data field configuration toggle “Enable multi-value input” (previously “Store as list”) is validated for this action.
Delete value bulk action for registered compounds is introduced. Multiple compounds on the search page can be selected to remove a specified additional data value from them.
Change value bulk action for registered compounds is introduced. Multiple compounds on the search page can be selected to replace an additional data value with another value.
New additional data field option is introduced for lot level fields: "Inherit data from parent level". Lots will be presented with additional data values inherited from its parent during searching and viewing as if they were present on lot level. They can however only be changed on parent level. In case of lot movement to another parent, inherited additional data will not travel with the lot, but it will only display the inherited data from the new parent.
Bulk move lot action is introduced: multiple lots can be selected and moved to a different existing parent. Both source and target parent must be stereoisomers of one another.
Restore additional data action is available in the compound history. After selecting a state from the current level, a preview is generated for restore. Data will be changed according to the preview. Generated and inherited fields cannot be restored this way.
All compounds registered during a bulk upload session can be deleted in one operation.
API to republish downstream messages is added
Audit history shows state changes of the given compound under previous ids as well
Changing workflows no longer requires application server restart
More detailed messages for input files errors during submission update are available
Public Docker released (https://chemaxon.com/products/compound-registration/download)
All structures are saved in the database in MolV3000 format
"Exact" match name is replaced with "Duplicate" match name (in correlation with JChem). "2D match" is replaced with "Stereo matches"
Support for ChemDraw version 17 and 18 is added
"Failed submissions" is renamed to "Staging area" on the Dashboard
New variable introduced for the bulk upload notification email template to refer to a specific upload: ${attemptSummary.uploadId}
Notification email subject for submissions created in the staging area is changed to reflect their current status
New variable introduced for the registration email notification template to refer to the corresponding submission: ${id}
New option to show deleted records on the Search page is available
Form configuration is simplified. All "select" type inputs have a typeahead filter, to narrow down the selection pool. "Select (typeahead)" is removed as an input type
Form Editor: additional data configuration has a simplified and more intuitive user interface
UX improvements: Added progress indicators or loading animations to provide better interactive feedback on slower network connections
Date format of the compound retrieval service is now expecting the date format according to the application configuration
Added structure and additional data amendment roles that permit only changes to registered compounds if the user performed the initial registration or was added as the submitter of it. Changes to compounds which this user did not register or is submitter of will not be possible.
Percentages are added to molecular formula of Formulations
Structure type names can be customized on the UI
Single field values of SD files can be split to multiple values by defining a delimiter
During a bulk upload operation only those fields need to be mapped that are configured for the selected source
New command-line scripts has been added to export and import the current configuration (only Forms and fields plus parameters are included) of the systems
{info} The migration script has been changed. This makes migrations to this or future versions fail from previous versions, but re-running the migration will fix the problem
During migration from: pre 18.03.12-2503 versions to: any 18.x.x. or 19.x.x versions Markush compounds have lost reference to their actual molecules. If Markush and Single type no structures with CST molecules were registered they were all turned into NoStructure molecules.
Chemical structures could not be viewed on the Search page
Custom checker/fixers did not work
Registering more than 1000 submissions with the Register All functionality during two-stage bulk upload was not possible when using Oracle database with more than 1000 users
Undeletion of version or lot level No Structure type compounds failed if the parent level had also been deleted
Adding a structure or CST to a No Structure without CST on parent level failed
Amendment of No Structure type compound versions by adding salts was not possible
Missing lot issue during downstream publishing was fixed
Downstream messages for deletions of multi-component structures were not properly generated
Fixed parent level amendment downstream message sending
"Assign to submitter" feature honors direct assignment and does not override it
Not all open dialogs were closed if session expired automatically
Default (exact) and the selected exact search did not return the same results
Boron atom was erroneously treated as a stereo center in certain cases (fixed in core chemistry module)
Structure search with Duplicate search did not always return the correct result
NullPointerException was thrown while checking "fromList" validator on empty data on Oracle
Stereochemistry was incorrectly calculated for phosphates in certain cases
Additional data would not change if an amendment of both the structure and additional data was executed on lot level
Status text was incorrect for structure checker errors in the submission creation notification email
Generated data was not being consistent for lots having salts or solvates
Additional data changes in the audit window were incorrect if a lot was moved under a different tree during lot amendment
Changes in list Additional Data showed unchanged elements in the audit history
Searches in metadata did not return records when only deleted metadata matched the query
Update submission function was present in the Staging area Bulk actions even if the user lacked the IMPORT_SUBMISSIONS role
Similarity search did not order by similarity correctly
Non-defined projects were created when the project based access was enabled and the Project field was mapped during bulk upload
Project audit was different than other audits
For users that didn't have the OVERRIDE_SWITCHERS role, the list of the used registration options while saving a submission was validated against the REGISTRAR source instead of the actual source
Clicking on the "Scan More" during bulk upload cleared the previously defined mappings
When the structure and additional data was modified in the same time on version level and there was a generator among the additional data fields the additional data change was not audited
"Auto-scrolling to top" issue was present when closing modal dialogs
Line breaks were not visible on the UI in Text (multi line) fields after registration
Issues appeared during executing actions on more than 1000 objects while using Oracle database
Mappable required fields were not considered based on the used source/form during bulk upload
Amending additional data of an isomer on parent level leaded to a changed isomer
During bulk upload the label of a field could be matched with the name of another field, and this caused data mapped to only one field (users are now prevented from naming a field with a name that is already occupied by another label)
When a Project field and a Project additional data field was present, the values were duplicated for the default Project field
Projects were conflicting with internal dictionaries named "Projects" at field configuration
All batches were offered for match for No Structure with CST when Project based access was enabled
{info} Temporarily removed features
Bulk register selected submissions from StagingAutomatic search is removed from the Search page
Temporarily you cannot add new Sources to the system. The previously created Sources can be still used and configured.
Parent level amendment of atropisomers may remove atropisomeric wedge bond
possess a property "valuesUrl" with an url relative to /rest path, from where possible values for this field can be fetched
Amending additional data of an isomer on parent level could cause an unwanted change of the isomer number
When both structure and additional data was modified at the same time on version level and there was a generator among the additional data fields, the additional data change was not audited
If compounds of type Markush and Single type no structures with CST were present in the database at the same time with versions prior to 18.03.12-2503, all Markush structures would lose reference to their actual molecule structures when migrating to any 18.x.x. or 19.x.x versions
Downstream messages for deletions of multi-component structures (alternates, mixtures, formulations, polymers) were not properly generated
JChem and Marvin versions have been upgraded to 19.21.3 (JChem table: 19210000)
Fixed an issue where lots might not get published downstream.
Fixed an issue where new projects could be created during a bulk upload outside of regular project administration.
A database migration step for changing the configuration format failed.
{info} A previous migration script has been changed. This will make migrations to this or future versions fail from previous versions, but re-running the migration will fix the problem.
Notification email subject for submissions created in the staging area is changed to reflect their current status.
New variable available to be used in the bulk upload notification email template: ${attemptSummary.uploadId}.
The Submission ID is available to be used in the email notification template for individual registrations as a variable: ${id}.
More detailed messages for input file errors during submission update.
Status text was incorrect for structure checker errors in the submission creation notification email.
Calculation of certain generated fields was not executed if one field generator had failed with an error.
Additional data changes in the audit window were incorrect if a lot was moved under a different tree during lot amendment.
Additional data would not change if an amendment of both the structure and additional data was executed on lot level.
NullPointerException was thrown while checking "fromList" validator on empty data on Oracle.
Listing more than 1000 users was not possible with Oracle database.
Fixed a problem with data in generated fields not being consistent for lots having salts or solvates.
Date format of the compound retrieval service was changed to the application default format "yyyy-MM-dd HH:mm:ss".
Registering more than 1000 submissions with the Register All functionality during two-stage bulk upload was not possible when using Oracle database.
Undeletion of version or lot level No Structure type compounds failed if the parent level had also been deleted.
Adding a structure or CST to a No Structure type compound without CST on parent level failed.
Amending No Structure type compound versions by adding salts was not possible.
Fixed error in case of moving a second lot in the same tree.
Structure image CSS property was updated to work with the newest Chrome.
{info} By default the Search page will return no search results. You need to add the search criteria in order to have the registered items displayed. You can just hit the Search button even without setting search criteria, but note that the search response might take a longer time.
New command-line script has been added to update the roles of an existing group.
User assignment: username, e-mail address and full name properties of a user is now searchable. These properties are also displayed in the user selector dropdown.
Unused salts or solvates can be deleted from the system.
The creation of a local user with the same name as a deleted one has now failed with an error message "Username already exists", instead of re-activating the deleted user.
Auto-resolve user conflict during SSO login when using the same local and remote username.
The default salt or solvate multiplicity is set to one when adding salt/solvate through the structure editor.
SSO user's groups are respected after upgrading to this version from 19.7 and earlier.
Inactive users are shown in the Administration Zone > Access Control > Users page.
Inactive local users can be re-activated in their User Details page in Administration Zone > Access Control > Users.
A shortcut is added to the submission assignment to easily assign submissions back to the original creator.
User search has been improved when selecting assignees.
Typeahead search has been introduced to all user properties
Fuzzy search (approximate string matching) has been introduced to match users even if the query is misspelled
The suggestion list doesn't display version level IDs if the version level is hidden.
User list filter property for Active Directory configuration.
Group list filter property for LDAP and Active Directory configuration.
Standardizer steps applied to the structure during registration are available in the submission history.
Structure Checker fixers applied to the structure during registration are available in the submission history.
Submissions are auto-saved when clicking on the "Register" button. Temporarily removed feature: Bulk register selected submission from staging.
Changed database structure to increase the performance of submission handling.
New option to see the history of a given Submission on the Submission page in the Staging. Reachable from the More Actions menu. Structure Checker, Standardizer reports and Drawn Structure are also shown here.
New roles to configure who has access to Submission History, or Restore functions.
Structure Checker "Fall to staging" has been renamed to "Do not fix".
"Assign to submitter" function did not respect direct assignment and overrided it.
Synchronized user groups didn't appear on the User Details page.
The Dashboard piechart overflowed the other panels.
Some structures were not saved in MolV3000 format in the database.
{info} "Submission opened by" was replaced with "Submission assigned to" in the downloaded submissions .sdf. Because of this, previously downloaded submissions .sdf are incompatible with the current version for submission update.
{info} The order on the submissions in the Restore page has been changed so that the newest state appears on the top, while the oldest one on the bottom.
{info} The JDBC Driver for MySQL is not distributed with the Migration tool any more. For details please check the Upgrade Guide.
Chemical structures cannot be viewed on the Search page using latest Chrome browser, affecting all versions from 18.7.9 until 19.20.0, including current LTS versions. The issue will be fixed in the next release version of Compound Registration.
Workaround1: use a supported web browser other than Chrome or use an older Chrome version.
Workaround2: use a third party Chrome Plugin to manipulate the application CSS on the fly, though be advised that you do so at your own risk. Steps to follow:
Install a chrome extension from the Chrome Webstore that can manipulate the CSS of a website on the fly, for example the "User JavaScript and CSS" extension: https://chrome.google.com/webstore/detail/user-javascript-and-css/nbhcbdghjpllgmfilhnhkllmkecfmpld?hl=en-GB
Navigate to your Compound Registration search page and click on the extension icon, then the "Add new" button to add a new rule
Copy the following code to the CSS panel (right side):
.cxn .cxnStructureImage .structureImageContainer svg { height:inherit}
Hit "Save".
Reload the Search page. Once these steps have been followed the application should display structure thumbnails on the search page again as expected.
JChem version: 19.13.0 (JChem table 19100000)
Suggestion list dialog layout improvements.
The database structure is changed to increase the performance of submission handling.
EULA update.
Possible configuration is added to capture user email and name properties as additional data during registration.
Compound retrieval REST API documentation is added to swagger-ui.
When a user selects a different assignee as previously when assigning, the default assignee of that user will be updated.
Assigning submissions to users has been incorporated in the suggestion list.
Submission auto-assign feature change:
A toggle called "Auto-assign submissions" has been added to the administration zone.
If this toggle is ON, the submission will be automatically assigned to the logged-in user upon opening. Auto-assign is happening only when the submission has no assignee. Previous assignees are not overwritten.
On the submission details page, the "assignee" of the submission is clearly visible now.
"Copy structure" action is added to suggestion list thumbnails. By pressing this button the actual structure will be copied to clipboard in MolV3000 format.
Command Line Tool command: create-group has been extended with an optional source argument allowing to create remote groups.
Assignee selection: user list is searchable through a typeahead filter. A "Recent selection" section is added to display the last 5 users.
Upon assigning a submission to a user, an e-mail is sent to inform the new assignee if email notifications are turned on.
User property field generator can handle custom LDAP and Active Directory user attributes.
Admin > Access Control > Users and Groups pages have been improved to fully support remote user handling.
First name, Last name and Full name attributes are stored upon user synchronization.
Custom user attributes can be synchronized from LDAP or Active Directory.
Username conflict resolver. Compound Registration provides a web interface based tool to solve the problem of conflicting usernames after an LDAP or AD synchronization.
Button has been added to the users' page and group page to do the synchronization of users and groups. Upon synchronization a report will be shown to the administrator, that shows the number of created/updated/deleted users. These numbers can be expanded to see the related users.
User details are stored in the database upon login process.
A dedicated page is added to the Administration zone to manage external dictionaries.
External dictionaries now support adding custom headers when querying an external URL.
Additional data field improvements: "select" input types can be configured to use the new external dictionaries.
Additional data field improvements: a new validator has been introduced to check if the value of the additional data is amongst the dictionary items. If the value is not present the compound falls to the staging area. This is useful for example to enforce the input of a valid "Project" field.
A new command-line script has been added to update roles of an existing group.
Field value was set for the first record instead of the last on the Upload page mapping section.
Lot registration from the parent level was published downstream.
An exception was fixed while bulk registering No Structure compounds from Staging.
Date format validator was added to additional data fields.
Parent additional data was replaced when a lot is moved after amendment.
An incomplete display of CSTs was fixed when all caps CST contains a number.
Analyze Salt/Solvate was not running on the structure without CST.
After multiple amendments 'The selected CN was not found anymore in the database' error message appeared.
IDs were not refreshed on the Dashboard after modifying or moving the related lot.
Fix for deleted compounds that were offered as a match in the case of multi-component compounds.
Fix for the original structure which contained "ISOMER #" in the History.
Downloading a Bulk upload report created a corrupt PDF file.
CST and percentage data were displayed not in the correct location.
Removed legacy jsr250-API dependency, that could cause dependency clash issues on Java 11
Polymer and monomer CSTs are displayed for registered polymers.
Using Template-based 2D clean action from Compound Registration during bulk upload failed with MolSearch error.
Fixed salt/solvate multiplicity rounding on the Submission page (solvate multiplicity was saved for submission).
Bulk Uploaded NoStructures with mapped PCN fell to staging with ReadyForRegistration when two-step registration was used.
Specified mol weight couldn't be added for No Structures without CST.
Notification emails about successful, and failed registration showed incorrect data ( like $pcn $cn ) instead of the data itself. From now the real data is shown. However in case of failed registration PCN and CN data will be blank, because they are only available after a successful registration.
To fix the bulk upload notification an administrator must change the email template "E-mail template for bulk upload report" in the Administration>Notifications>E-mail. The (${attemptSummary. attemptId}) has to be changed to: (${attemptSummary.library})) )
Assigning was restricted to active users.
Fixed image structure display in the Restore submission dialog.
Search based on LN failed when a No Structure with salt was included in the search results.
Fixed ordering of search results by MolWeight (Parent) and Restricted columns.
CSTs with underscore characters were displayed not properly in case of some structure types.
If you experience issues with login, please find information here about how to resolve conflicting usernames, resolve administrator lock-out and granting administrator privileges for SAML users: Users and groups, Conflicting users
JChem version: 19.2.0 (JChem table 18180000)
Navigation bar responds to the screen size in a more clever manner.
New improved Suggestion list during registration and amendments for single structures.
Longer Project names (up to 200 characters) can be used. Asian characters can be set for Projects.
Register to Staging using REST API and API Client
Structure checkers will not run on "No structure" type compounds.
Downstream message API changed. Components added to the multi-component compounds.
Scan more button on the Upload page displays the number of scanned records from the SDF
Accepting a matching compound during a parent level amendment of no structures with CST leads to duplicate entries.
SQL Upgrade is extremely slow – the migration script has been changed.
Delete lot message in the downstream system does not contain full additional data.
Parent additional data is replaced when a lot is moved after amendment.
Field value set for the first record instead of the last on Upload page mapping section.
Exception while bulk registering No Structure compounds from Staging
Bulk upload mapping: fixed display for cases when the mapping fields are too long (no more overflows or distorted text).
Bulk upload summary: error categories are not refreshed properly while watching the upload progresses.
Inconsistency between the generated messages for deleted and not-deleted entries.
The composition percentages are placed wrongly on the registered polymer images
ActiveMQ 5.15.8 message serialization in the persistence layer is not compatible with the previous version. Make sure your ACTIVEMQ_MSGS table is empty before starting the application.
Users are now notified five minutes before their login session would expire, giving a chance to prolong their session
The drawn structure is saved even when the user selects a suggestion to be registered instead. Amendment saves drawn structure as well, and when the user amend a No Structure Without CST to a Single Structure, the new structure will have the amendment drawn structure as drawn structure.
Existing mixture component replace creates a new unique component
No fused image is created when at least one component of the AMF is CST only
No structure registration: the additional data field value is duplicated on parent/version level
SQL Upgrade is extremely slow – we changed the representation of the original structure in database level, but the migration script for that performs extremely bad. We will remove this script in the next version. If you do a new deployment on an empty database it runs fine.
Accepting a matching compound during a parent level amendment of no structures with CST leads to duplicate entries.
Improved performance of certain SQL commands during registration
To protect sensitive information, the application will automatically navigate to the login screen after the authentication session is expired
Detailed compound list on the bulk upload summary page
Downloadable PDF report added to Bulk Upload Summary page
Required lists fields have a light yellow background
Register All function does not work if two step registration has been used for uploading
Boolean type additional data conversion is fixed. Falsy values won't be interpreted as true any more
From the Java API (version 18.5.14-1805110920) duplicate IDs are not rejected
Ordering issues with MySQL (Search page):
Json validation
Before/After structure images are clickable/magnified in the Audit window
Focus stays on Register button after registration is complete
Improved visibility when fields in forms are non-editable
Staging: filtering is performed both in short and detailed status messages
Upload: import of mapping files (.map) now clears the auto-mapped fields before applying the map
Registration page: multi-component compound preview is generated when no structure but CST is available
Round parent multiplicity replaced by Round salt multiplicity in the Administration panel
Downstream Client with Additional data is not working
Additional data group is displayed even if it does not contain any field
Uploading non existing project causes silent failure
Submissions are lost during SDF upload when undefined Project is mapped
Upload hangs when additional data is too large to fit in database
No Structure with CST registration updated parent fields with latest data
Parent level amendment breaks No structure with CST matching
The order of forms is not reflected on the UI
"undefined" appears for "Link" type fields with "null" content, when appending collections
Long text is out of field during Upload mapping
Original query structure is not shown when hitting on "Back to last search"
Inconsistent behaviour in case of percentage field of FORMULATION (and POLYMERS)
Audit field length too short
Validation failed error message during amendment process after using Esc in the Audit
In Staging filtering "Current status" column does not work
Submission export is terribly slow
Install wizard messes up with invalid license
Registering a virtual compound: View Details leads to an empty Tree Browser
Spring context doesn't start without DB connection
Too many users are out of the box in IE11
Submissions with "InProgress" status thrown NullPointerException at server restart
No fused image is created and registration is prohibited from the Staging area/Submission page in case of Alternates, Mixtures and Formulations using Oracle DB
Added ChemDraw 16 support
Modal dialogs became adaptive, considering the screen size and its content
Drag & drop functionality to bulk upload files
Performance improvements during submission handling
Project info cannot be set on the Registration/Submission/Browse page if Projects are not added from the Administration page
Scrollbar missing in certain modal dialogs in IE11
Too long additional data appears out of the box during bulk upload
Required field validation is ignored during bulk upload
Search export might get stuck in 'In progress' state and not complete
Additional data not being captured during bulk upload when the molfile is invalid
Search speed improvement:
by adding indexes to the additional data table
by requesting only structure images for visible entries on the Search page
Add cursor navigation to select, combobox and typeahead input elements (by using the arrow keys)
SAML workflow:
After a certain period of inactivity, you get redirected to a user/password page rather than SAML workflow
Everything after the hash gets dropped after going through the SAML login workflow
Migration failing with timeout for "No structure"
"No structure" and "No CST" compounds are not sent to the downstream system
Downstream client misses lots
Sorting of search results might not work using Oracle
Loading more results is not always present when scrolling down the search results
Search criteria dropdown is not positioned correctly
Search page criteria selectors are shifting
Structure column is overlapping the Formula on the Search page
Uploading "No structures": PCN mapping is not considered when the PCN of an already registered "No structure" is used
Uploading "No structures" should fail when mapping the PCN of an already registered structure
Browse, Viewing Collections appear in an Edit window with Apply option
Pressing Esc button on the Form config's Level selection dialog leaves the overlay on the page
Cannot delete a user with long name from the Group using Internet Explorer 11 as web browse
Staging filter does not validate the input
Not possible to leave the Search for Salts/Solvates field without selecting something
Empty Upload page displays for a few seconds when user switches from the Bulk Upload Summary page
File upload: when browsing twice the same file, the upload becomes inactive
Form render issue when using ${currentDate} as Default value for Date field
"To Be Reviewed" functionality has been temporary removed from the Registration process (instead a "Two-step-registration" can be used during bulk upload)
Database migration to this version fails on MySQL with certain configurations (ToBeReviewedValidator step is wrongly present in some workflows)
Cannot set a Project info if Projects are not added on the Administration page
New improved form configurator
Configurable Advanced mode registration option
Mappable fields are sorted during bulk upload
Type-ahead selection of fields for mapping during bulk upload is available
User group membership info can be extracted from the authentication token
Fix for downloading/deleting submissions from the Upload Summary page
Fix for login after using wrong AD settings
Fix for placeholder text not visible for date field
Fix for bulk upload containing no-structure but having CST (Invalid Structure Type validation error was received)
Migration failing with timeout for "No structure"
Cannot set a Project info if Projects are not added on the Administration page
CompReg license can be uploaded from the UI: Administration/Tools/License Manager
Expired license notification and warning that a license is about to expire appears on the toolbar
The E-mail server configuration is available on the UI: Administration/Notification/E-mail
LotId "unique" switch is removed. LotId "required" switch is kept. Administration/Integration/Identifiers/LnbRef and LotId
Bulk upload page layout improvements
Form arrangement improvements
Admin user can have access to all uploads made by other users
Register all is available from Upload Summary page
Structures with error can be downloaded from the Upload Summary page
Structures (ready, erroneous or all) can be deleted from the Upload Summary page
Update structures is available from the Upload Summary page
Long salt name are displayed on selection
A filtered Staging area can be viewed using the error cards from the Upload Summary page
Human readable status messages are displayed in the Staging area and Submission page
Detailed structure checker errors are displayed on the cards of the Upload Summary page
Fix the case of submissions with "Unknown error" in the Staging area caused by duplicate LotIds
Fix for the not working LotId "unique" validation when the LotId "required" switch was off
Fix for disappearing molecules during the upload
Fix for not overwriting a valid license by an invalid one
Fix for SQL exposure in exception message from installer wizard
Fix for Upload Summary page IE11 layout issues
Fix for Register lot page when no error message is displayed if the user enters an LnbRef instead of CN or PCN
Submissions cannot be downloaded/deleted from the Upload Summary page
Cannot login after using wrong AD settings
Two-step registration is available on the Upload page: submissions are not registered, but flagged with "Ready for Registration" and found in the Staging area
Recent uploads are displayed on the Upload page
Detailed summary report is available for each bulk upload session
Selected/all submissions can be deleted from the Upload summary page
LnbRef field appears again when the Virtual Compound button switched off
Register lot functionality is not allowed in the Submission page
Lots are moved to a new tree after version and lot level amendment using Oracle DB
No Structure with CST as a component of an Alternate, Mixture, Formulation, or a Polymer is registered as No Structure instead of Single Structure
Broken Register lot page in case of long additional data
Wrong error message when bulk registering no structures by mapping existing PCNs
"No Structure" structure type is available, and it must be used to register compounds without structure
"No Structure" compounds can be registered without providing CST
Parent Ids (PCNs) can be mapped during the upload of "No Structures"
Suggestion list is shown when amending structures
Suggestion list displays all matches (e.g. Stereoisomer-Different CST)
"Original structure" is stored also when amending a structure on parent level
The list of previously uploaded files is shown on the Upload page
New Administration page is created for Pages (Registration, Browse, Submission, Staging), Workflow, Notification and Navigation settings. Administration/Configuration page has been removed.
New lot can be registered under an existing stereoismer with "ISOMER #" attached data
Markush table contains all non-Markush results
BrokerService error, memory allocation
Lock fails because it's persisted
Thumbnail image on the search page should reflect the same structure view
Install wizard does not start for fresh instance
Bulk upload stops working (ActiveMQ, JMS Connection is unable to recover)
After registering a Markush structure a star atom is displayed on the lot level
Suggestion list also be displayed if only additional data is changed
When MySQL database is used and there are multiple Compound Registration schemas on the same server, please make sure that the configured database user has privileges only on the configured database schema
An underscore within a CST results in the subscript of the following character
The original (drawn or uploaded) structure is stored for the registered structure within the Compound History.
Ability to amend a virtual compound (on parent and version level).
Improved Registration option (formerly system switchers) configuration: Administration/Registration options
Improved search: search is run only on the compounds for which the user has access
Polymer generation: explicit Hydrogens can be considered as leaving groups (if the Remove Explicit Hydrogen standardizer action is not present in the configuration)
Improved Identifiers configuration page: Administration/Integration/Identifiers
Improved Structure checker configuration page: Administration/Chemistry/Structure Checkers
Registered compounds can be linked to a 3rd party inventory: Administration/Integration/Links
New match (suggestions) list is used during registration.
Additional data can be saved on parent level for multi-component compounds
DB password is encrypted during command line or via web-interface installation.
A script is available for clearing all the structures from the database while keeping the configuration, users, groups and projects in the system.
JChem and Marvin JS upgrade. JChem: 17.25.0 (JChem table: 17240000), Marvin JS: 17.24.0
Possibility to set license URL via the environment variable CHEMAXON_LICENSE_URL
Security changes: Strong password is enforced; After a certain number of failed login attempts the user is locked out.
Administration page changes:
New hierarchical navigation
New categories: Menu and Advanced. Menu : Access Control, Forms, Chemistry, Chemical structures, General settings. Advanced : Configuration, Sources, Integration, Tools.
Access Control includes: Users, Groups, Projects. Projects includes the formerly Configuration/SecurityConfig.
Forms: Forms and Fields, Dictionary Manager
Chemistry: General (Allow isotopic parent, Check for positive charges, Check for balanced charge); Salts and solvates (including also the salt/solvate related settings formerly from the Configuration/ValidationConfig); Standardizer (formerly Configuration/StandardizerConfig); Stereo Analyzer (formerly Configuration/StereoAnalyzer)
Chemical structures: Structure types (formerly Tools) including also the Polymer and Mixture settings (formerly Configuration/PolymerConfig and Configuration/ValidationConfig); Image options (formerly Configuration/StructureDisplayConfig)
General settings page is created includes: Date format, Show version level and Virtual compound registration
Sources: Source settings formerly from the Configuration/ValidationConfig
Integration: Downstream (formerly Configuration/DownstreamConfig); Identifiers including LnbRef and LotID settings (formerly Configuration/ValidationConfig) and General ID settings (formerly Configuration/IDConfig).
Cannot modify the Source on parent level
Link from Search Results doesn't navigate to the correct record (when the same number is used as a PCN and LnbRef/LN)
Submission is empty if Register lot is used with an invalid LnbRef
Empty list items are listed when appending fields of forms
Search performance issue when for a user that have no project based access to a lots of compounds present in the DB
IE11, Mozilla FF: the ID field is empty on the Register lot page
Dashboard is empty after logging in with case-insensitive username
Changed source is not applied when using the Register lot functionality
Cannot upload Markush or structures having OR1 flag
LnbRefs should be trimmed during bulk upload
Registration fails for Register lot if no LnbRef is provided
Structure image generation fails due to corrupted additional data
Using "chemicalterms" and FieldGenerator: name is changed also for the original structure
Project based access on: tree is not visible
Cancelled structural change is still applied
Registration is not prevented when uploading an SDF that does not have the required fields
Ability to edit metadata of a lot when the lot is part of a multi-component compound.
Structure types (e.g. Mixture) accessible from the structure editor can be hidden.
Project assignment is made for case insensitive LDAP usernames.
Email addresses as usenames and long usernames are allowed.
Fix for Failing registration if name generation (via chemical terms) is used in case of empty structures.
Fix for Load mapping file on the Upload page.
Fix for Source change does not refresh additional data inputs on the Browse page.
Fix for Unable to register with empty Project field using MySQL DB when using Project based access.
Fix for No results are displayed when changing the search level (all the search criteria all deleted when changing the search level).
Fix for Molecular formula overlaps the Molweight value using Internet Explorer.
Markush structures cannot be registered at all. Structures having "or1" flags can be automatically registered but cannot be registered using advanced registration mode or from the Staging area. Already registered Markush structures or structures with "or1" flags cannot be successfully changed/amended.
Workaround: remove the StructureTypeValidator from all workflows (Administration/Configuration/WorkflowConfig) and restart the server.
Suggestion list improvements.
Adding primary key to the MULTI_COMPONENTS table.
Fix for polymer publishing to downstream when associating projects.
Fix for NPE when "chemicalterms" was used (Oracle).
New navigation bar.
New layout of the Registration, Submission and Browse pages.
The registration of compounds having Unknown CSTs can be controlled by a switcher, CSTs are not automatically added to the CST Dictionary.
Formerly "Check" option is renamed to "Find" (near to the structure editor).
Suggestion list improvements: the formerly "2D match" type is replaced with "stereoisomer" and "CST different" match types.
LDAP usernames can be used case-insensitive during login.
Fix for the constant flashing error (There is no configuration for "") received on the Browse page.
Fix for the failing polymer publishing to downstream when using projects.
Bug fixes related to:
Registration of virtual compounds (compounds without lots) is available on the Registration and Upload pages.
New "Check" window (Suggestion list) for suggested structures based on the database matches is available on the Registration, Submission and Browse pages.
Fix for the successful saving of the mapping file on the Upload page.
Fix for the SDF file import of submissions in the Staging area.
Resource handling of Compound Registration has been changed!
External resources of the registration system will be loaded from the home directory from now on. More details can be found here.
The installation wizard is available. Includes the followings:
License configuration page
Database configuration page
Creating the admin user
Welcome page for missing properties
The login.html was removed and the login page is put in the angular application.
Improved polymer handling.
Fix for: Cannot use any type of LnbRef when loading components from the DB
Fix for: Substructure search won't find every eligible structure
Fix for: Applet is not loading in IE
Fix for: Project info is displayed twice on the Browse page if the Project based access is enabled
Fix for: The project list has an empty item when a submission without project is in staging (Oracle)
New login page and login.html has been removed.
New REST API documentation
Exchange webservices2 with custom MarvinJs services (integrated to a custom controller).
The application can run without authentication properties.
Project lists can be stored/displayed for a lot.
Back to search results remembers the exact position in the Search result list.
Improved polymer representation.
JChem version upgraded to 17.2.27.
KahaDB was eliminated, temporary files are not created.
"Update layout" info can be delivered in the downstream system.
New salt/solvate import.
Fix the substructure search in order to display all the matches.
Fix the applet not loading issue in IE.
Fix for Register lot not successful if providing the LnbRef is not required.
Components can be loaded by providing the LnbRef.
The full name and email of the user can be saved.
Search page: select all option is available.
Search page: sorting is remembered.
UI is adapting to the screen size.
Fix for "Created on" field is not populated on the UI.
Fix for preventing registering Mixtures containing two identical components.
The search field is added to the navigation bar, left side Browse is removed.
New style Search page: more intuitive "More columns" dropdown, more intelligent row clicking, remembering column configuration.
New improved Forms and Field configuration page.
Administration menu order change.
New Salt and Solvate page.
Improved Forms and Fields Configuration.
System requirements have been changed to Java JDK: 1.8 and Apache Tomcat 8.
Improved Access Control: new Users & Groups and Projects pages.
Fix "Register All" issue from the Staging area in case of compounds having no structure just CST.
Fix the bulk upload issue for large SD Files containing compounds having no structure just CST.
Fix for Oracle issue, when adding additional data resulted in a list.
Fix for Register lot functionality used from the Submission page.
Fix for the shifted table columns on the Staging and Search page.
Fix for advanced registration in the case when Id providing (LnbRef) is not needed.
Fix for bulk upload when invalid format characters where used for salt fields.
Improved the handling of multi-component compounds. Store components at version level.
Introduce handling of Polymers. Polymers can be created and stored from registered monomers.
Project info can be amended.
Fix the bulk upload issue when "Auto-generated" was set for the Library identifier.
The "matchId" property has been removed from the API calls and its functionality was merged into the "compId" property.
Ability to register a lot from the Browse page.
Ability to navigate back to the Search page from the Browse page.
Improved field configuration.
Storing the "source" also for parent and version level and "source" changes can be saved on each level.
Fixing Internet Explorer 11 Registration page issue.
Structure Editor: salts and solvates are listed with their names and IDs.
The new layout of the Registration, Submission and Browse pages.
Browsing page with two different looks: View and Edit mode.
Forms and fields validations are available.
Measurement data can be registered within a collection type group.
Expanding the Register lot functionality.
Simplifying the storing of multi-component compounds.
An administration interface is available for the new general dictionary handling module
New stereo and geometric isomerism sample dictionaries are available that can be used e.g. in the configurable dropdown fields
New staging table user interface was created that features dynamic filtering and pagination free navigation
Staging area user interface can now have different configurations for different user groups (if a user is part of multiple groups then the union of the items defined for the groups will be available for the user)
A standardized server-side parameter management solution is implemented that helps the easy configuration of the back-end business rules
A refactored packaging is provided with a single war file for easier deployment
External data reader service is now fully integrated into the application
A command line tool can be provided to help the MySQL-to-Oracle migration
On parent and version level the submitter is also calculated from the preparation level data
A general dictionary handling module is provided on server side
A new Spring based authentication solution is provided that supports authentication against local DB, LDAP, AD
Submission source based StuctureChecker configurations of the system are now exposed to the client application(s)
A parent-only record could not be displayed when the system was configured to hide the version level
Event triggering and synchronization issues are fixed when using the structure editor in Mozilla Firefox
The fused image is the default view and all the necessary buttons are enabled on the amendment page even if using MarvinJS as a structure editor
LLA: twig optimization was performed when two lots were present but the user had permission only for one of those lots
Users having only "read", "read_own" or "write_own" permissions within a project could undelete lots which belonged to other users
The submitter ID of a newly created version was enherited from the parent instead of the lot
After accepting a match the newly created version would not inherit the submitter of its own preparation
An additional button is available on the registration confirmation dialog that redirects to an external page
Customizable dropdowns can be created optionally on the free-text input fields of the registration page
It is possible to include the logged in user ID in the validation query of the fields on registration page
The content of the "Registration successful" is now configurable
A refactored packaging is provided with a single war file for easier deployment
LotID is now populated with the autoincremented ID of the PREPARATION DB table if the incoming LotID is 0 and LotID validations are turned off
Salt import issues fixed on certain combinations of Internet Explorer 10 - Java 7 runtime - https connection
No results were displayed on the search page if the user had no permission to view the first 5 preparations
Long text entries were not visible in the dropdown fields
Using Internet Exploer 10 project access control window was empty
Once Marvin JS was loaded, parent multiplicity could not be modified
CST dropdown on Registration/Submission/Amendment pages was hidden behind the structure editor
Close button had to be clicked several times in order to close a structure opened from a search query list
Records having parent multiplicity were not going downstream
Submissions registered by the Bulkloader are now properly transferred downstream
Hiding the Version level on the Amendment page is configurable
Hiding the Version level on the Search page is configurable
It is possible to bulk register saved/restored submissions
Salts and/or solvates can be imported from an SD file
Marvin for JavaScript as available as a structure editor
The displayed columns on the Search page are customizable
The 'Assign to specified user' functionality is available on the Submission page
Project data can be searched and filtered on the Search page
A new service method is available that returns and also reserves the next available PCN(s)
Project based restrictions are applied for registration, staging, amendment and search procedures
Hiding the Version level on the Amendment page is configurable
Hiding the Version level on the Search page is configurable
The autoversionfix code is updated with the new MCES algorithm
Project data can be searched and filtered on the Search page
Configurable corporate ID can be generated for the Lot level
It was not possible to bulk register submissions with edited structures, the records were registered with their original structures, not with the modified ones
On the Search page a part of the search query and results were greyed out
On the Amendment page it was not possible to change the parent multiplicity if the salt/solvate info was not modified
Structure type was empty for registered records with "unknown=isomer #" data
Bulkloader was not working and it was not possible to successfully import salt/solvates from an SD file using IE10 browser
Apply common ChemAxon style to the User administration table
The "No salts and solvates found" message was not received when searching for non-existing salt/solvate Id
The registration/amendment of records with the salts/solvates was not possible using the "Open salt admin page" button in the "No salts and solvates found" window
On the Amendment page when changing the structure type or added/modified a component CST, there was no Amend option unless you click in the structure area or in the CST field
It was not possible to register a CST only record using ChemDraw as structure editor if you clicked on the structure area
Mixtures with ranges [21-44% and 45-55%] / [56-79% and 45-55% ] were not client validated and they fell to the Staging area
On the Submission page there was no response when clicking on Register after correcting the LnbRef
When using the register with CN option the lot level additional data were not stored
Inconsistent tree was caused after amending a single compound to a multi-component compound when the components are newly created and further amendment is performed on the multi-component compound while the parent and version Ids are kept
Two PCN's are reserved for the same component when registering a multi-component compound with two components having the same component (with isotope or with charge)
It was possible to register salts/solvates without name
The RejectId system switcher set to "true" had no effect on "No structure" submissions since these were still visible in the Staging area
Ability to use ChemDraw as a structure editor instead of MarvinSketch applet
Internet Explorer compatibility (v9 or higher)
Configurable data input fields on the Registration page (mandatory/optional fields, data validation rules)
Chemically Significant Text dictionary, ability to select CSTs from a predefined list
Specify custom molecular formula during registration, store in the database
Enter project data for submissions, configure data validation on project input
View project data for parent, version and lot levels on the Amendment page
Real-time validation of input fields on the Registration page
LotID validation configurability – mandatory/optional, uniqueness check
Storage of project data in the registry database
Return project data for parent, version and lot levels
E-mail feedback to the submitter about the status of a submission
Active Directory integration
Support Oracle 11g as a back-end DBMS
Downstream service – ability to send all structure data modifications of the registry to a JMS messaging server, create a default implementation of the message consumer
Version level amendment issues of multi-component structures when components also exist as singles
“Show all” button did not work on the Search page
Accept and Replace buttons were available even if there was an exact match in the database
Structure/CST amendment was allowed even if the level to be changed had no lots
Delete structure window did not disappear after deleting a PCN
Amendment of multi-component structured was not successful if component removal and structural changes happened at the same time
“Open salt admin page” button did not work
Register button in the Staging area / Submission page was not active after a structurechecker error
When amending a CST-only single to a multi-component compound the CST was also added to the first component
“Analyze salt/solvate” switch did not work in the Staging area
Complex PCN-separation cases did not work
LotID validation allowed non-numeric entries
Submissions with InvalidSalt status could not be registered anymore
Audit of parent level amendment showed version structure on the target side
Salts and solvates could not be searched by ID in the “Add new salt/solvate” window
List of recent salts and solvates contained the same entry multiple times
Search page showed ‘results 1-5’ in the status line even if there were less than 5 results
User supplied molecular weights were not considered when searching
Version molecular weights were shown only without salts/solvates
Single to multi-component amendment was enabled and failed on parent level
No warning message and login dialog came when the session expired
Fixed to use “:” instead of “-” before salt multiplicities
Match list did not show “Accept” and “Replace” buttons for tautomer matches
“Similar to” option was missing from CST search on Search page
Rename LnbRef to an invalid one showed a summary of the unsuccessful modification and redirected the user to the non-existent invalid ID
Molecular weight and CST were not editable after the “components used elsewhere” warning dialog
Salt/solvate removal in version level or lot level amendment of singles was unsuccessful
Submission was not assigned to the user when opened up from the Registration page
In Mozilla Firefox the “Register”, “Amend” and “Add Salt/Solvate” buttons had to be clicked twice in order to perform the operation
Editable additional info on Submission page could not be added after once deleted
Could not add a salt or solvate to the dictionary if first navigated to another tab of the administration page
Staging area showed an empty page when having more than 8000 entries
Salt search page did not work properly
Manage database dialogs on the Administration page did not return proper error message if the provided password was incorrect
After hitting Enter instead of clicking on the “Deploy database” button (Administration page - Manage database tab) the password was displayed in the URL field of the browser and the requested operation was not performed
Parent multiplicity validation problems, values other than 1 accepted even if there were no salts/solvates
Undelete of a version returned a NullPointerException when the lot under the deleted version was moved to another tree
No results were returned by the GetNextDirtyTree service call if the tree had no lots
Could not register/amend a multi-component structure if a component had isotopes on explicit hydrogens
Version level amendment issues of multi-component structures when components also exist as singles
Structure/CST amendment was allowed even if the level to be changed had no lots
Version level amendment was unsuccessful if previously a lot was deleted and a new lot registered to the same version
Complex PCN-separation cases did not work
Isotopes were lost in manual version fix cases that involved explicit hydrogens
Analyze salt/solvate method fixed to return a proper submission status
Amendment of isotopic/charged single to multi-component (on version or lot level) resulted in 2 parents created for the same component and an unsuccessful amendment
CST modification involving manual version fix could not be performed
Changing structure (CST) and salt/solvate info at the same time in twig optimization cases showed no salt/solvate modification in the audit
Bulkloader could not register without lot ID even if lot ID validation was switched off
New version was created after registration from Submission page involving manual version fix
Specified molecular weight was not saved during autoregistration
Molecular weight (structure and salt) condition did not work together with substructure search
Superfluous characters appeared in the result of the SD file Export, SD file was unreadable
Downstream systems did not reflect move lot and manual version fix changes
Exported SD file was empty if any of the search results had a null molecular weight