If the command line parameters --reactant-id-tag
and --product-id-tag
are specified, then an ID is generated and stored for each product in the specified SDF/MRV data field. If only one of them is specified, then both reactant and product IDs are set to this value. If each reactant/product has its ID in a different tag, then specify them in a comma-separated list in the reactant/product order of the reaction. It is necessary to specify the reaction ID as well, either directly in the --reaction-id
parameter, or else in form of a RDF/MRV data field of the reaction file where the field name is given in the --reaction-id-tag
parameter.
The --generate-id
command line option helps in generating the product ID. If the --generate-id
parameter is specified and --reactant-id-tag
parameter is omitted, then the reactant ID is generated from the filename or reactant string. If the --product-id-tag
is omitted while --generate-id
is specified, then the product ID is written to SDF property field named Synthesis Code
. Synthesis Code
and Name
property fields are used to read the reaction ID from if both of the --reaction-id
and --reaction-id-tag
parameters are omitted.