get_relationship_HasAsTerminus

A terminus for a scenario is a compound that acts as its input or output. A compound can be the terminus for many scenarios, and a scenario will have many termini. The relationship attributes indicate whether the compound is an input to the scenario or an output. In some cases, there may be multiple alternative output groups. This is also indicated by the attributes.

Example:

get_relationship_HasAsTerminus -a < ids > table.with.fields.added

would read in a file of ids and add a column for each field in the relationship.

The standard input should be a tab-separated table (i.e., each line is a tab-separated set of fields). Normally, the last field in each line would contain the id. If some other column contains the id, use

-c N

where N is the column (from 1) that contains the id.

This is a pipe command. The input is taken from the standard input, and the output is to the standard output.

Command-Line Options

-c Column

This is used only if the column containing id is not the last.

-from field-list

Choose a set of fields from the Compound entity to return. Field-list is a comma-separated list of strings. The following fields are available:

id

label

abbr

msid

ubiquitous

mod_date

uncharged_formula

formula

mass

-rel field-list

Choose a set of fields from the relationship to return. Field-list is a comma-separated list of strings. The following fields are available:

from_link

to_link

group_number

-to field-list

Choose a set of fields from the Scenario entity to return. Field-list is a comma-separated list of strings. The following fields are available:

id

common_name

Output Format

The standard output is a tab-delimited file. It consists of the input file with an extra column added for each requested field. Input lines that cannot be extended are written to stderr.