Upload salts and solvates

Salts and/or solvates can be bulk uploaded to a salt dictionary in order to be used later as salt/solvate info next to the structures to be registered.

An SDF file containing salts and/or solvates can be uploaded in a similar way as the compounds. First, the file is browsed, then the Salt/solvate tab should be chosen.

Figure 8. Uploading salts and solvates

In the Salt/solvate tab, a preview of the salt/solvate structure is available, and the type of the salts/solvates can be chosen. If the file contains only salts, then only salt name, if the file contains salts and solvates, then both salt and solvate name should be mapped to the proper fields from the SDF file. Otherwise "Missing mappings" message is received and the bulk load process cannot be continued. In order to process, after choosing the proper mapping fields, click on the [Upload] button. Although is not mandatory, salt/solvate flagging can be provided: 1 is for salts and 0 for solvates. Other formats in order to distinguish salts and solvates are not accepted.

In the case when some or all salts and/or solvates were registered, these will appear in the Successful imports table. The total number of successful imports is displayed and the table contains columns like Structure, Id, Name, and Type.

In the case when some or all salts and/or solvates failed to be registered, these will appear in the Failed import table. The total number of failed imports is displayed and the table contains columns like Structure, Name, Type, and Error. An error message can be e.g. "The name 'HCl' is already present in the database".

In order to be able to modify the salt/solvate structures and trying to load them later, the failed registrations can be downloaded in an SDF file using the [Download failed items] button located in the top right of the window. Once the downloaded SD file is modified it can be later again uploaded from the Upload menu of the Registration application.

On the Salt/solvate tab, after selecting the appropriate salt/solvate type, a "Force register" option is available. By using this option, on bulk upload, duplicate name or structures will be ignored.

{info} Markush structures cannot be added as salts or solvates to the Registration system.