Amendment in Case of No Parent Match

Amendment in Case of Exact Parent, Version Match

Independently from which level of the tree was the amendment initiated (parent, version or lot level), if there is an exact parent match, a the match list with the match(es) will appear. Even though it is possible to have a match list with several matches, the exact match will be the very first in the list. In this case only the Accept option (no other options at the rest of the matches) will be available at the exact match, or the amendment process can be cancelled by closing the match list. If the exact match is accepted, a Summary window appears reporting the eventual creation of new version(s) and the movement of the lot(s) from the original tree to the accepted tree. Depending on the fact that under the accepted PCN a matching version exists or not, the lot(s) are moved under existing version(s) or under newly created version(s). The original tree will be kept (without the lot).

Although when performing a parent level amendment (PLA) all three options are present in the match list, currently only the unique and accept options can be successfully performed. At parent level the replace action is not handled and if choosing this option a "Registration failed" message will be received. Replace action is performed successfully when the amendment is initiated from version or lot level. When accepting/replacing a match, depending if the accepted/replaced PCN has matching version(s) or not, the lot(s) are moved under existing or under newly created version(s). The tree of the amended compound will be kept without the lot(s). In case of replace action, the compound's parent structure will overwrite the structure of matched parent, and the whole matched tree will be adapted to this parent. In case of unique action the new compound should define a new parent, and the match is ignored.

Replace action is not available when the matched single is used as a component in multi-component compound(s). E.g. when amending a record (PLA) to (2R)-2-methylthiane, having (2S)-2-methylthiane as a 2D match (CXN39), only the accept and unique options are available ( figure Amend 4 ).

Amending Single Compounds to Multi-Component Compounds

Single compounds cannot be amended on parent level to multi-component compounds. This type of amendment currently is possible only from version or lot level. To amend a single compound to a multi-component compound click on the version (CN) or lot (external ID, e.g. LnbRef), then set the structure type from single to mixture, formulate or alternate. Then according to which type of multi-component compound was set, ranges (mixtures), percentages (formulate) or no component distribution (alternate) should be given. For each type of multi-component compound component CSTs can be set. To add more components click on the [Add] button located next to the Component number. For creating multi-component compounds already registered parent compound structures can be used with the aid of [Load by PCN] button. After creating it the multi-component compound will be finalized once the [Amend] button is clicked.

Summary window

The Summary window is divided into three parts: Details column and a Source and Target tree sections. The Details column gives information about the operation type, the user who performed the changes and the date of modification. The Source and Target trees visualize the modifications: Source tree depicts the fused image prior the modification, whereas the Target tree displays that after modification.
Operation types reported by the Summary:

• Delete id

• Lot Level Amendment

• Lot Level Amendment Version fix

• Rename LnbRef

• Parent level amendment

• Parent Level Amendment Version fix

• Update structure - changes i n restric tion leve l (Change restriction level)

• Update structure molfile - for reporting changes made by Structure Layout

• Undelete id

• Version Level Amendment

• Version Level Amendment Version fix

For other operations, more precisely the modifications made in the Amendment page the Details column contains: the number of modification, the Operation type, a Modified by field displaying the User Id of the user who made the actual changes and the date of modifications.
Source and target trees display the part of the tree which was affected by the modifications. The changes in restriction level, the modification of the salt/solvate information or CSTs are shown below the tree and the two structures without salt/solvate information are depicted in the bottom. If the modifications involve changes in the tree, the id number(s) changed is highlighted by blue.
The Summary windows referring to a certain tree element are selected and arranged in chronological order by the History window and the Audit page.