Adding compounds

Compounds can be added with a Groovy script using Bacting available from here. The script needs to know the properties equivalent to a number of Wikidata properties. It can discover these using the 'exact match' (P11) property that links properties in this Wikibase to their respective properties in Wikidata.

groovy createWDitemsFromSMILES.groovy -w compoundcloud.wikibase.cloud -a P11

This script starts with a plain text file with one SMILES string on each line. If you add a tab-separated label/name on the same line, you can use this command:

groovy createWDitemsFromSMILES.groovy -w compoundcloud.wikibase.cloud -a P11 -l

The output of the command is a file called output.quickstatements. Due to a bug in the Wikibase software, the unit annotation should removed by removing the "U3" string from the file. After that, enter it via the QuickStatements API.