Sirius structure search

COMPOUND TOOL

Functionality

Search in molecular structure db for each compound individually using CSI:FingerID structure database search.

Options

Option	Description
-d, --db, --database=<dbName>[,<dbName>...]	Search structure in the union of the given databases. If no database is given, the default database(s) are used. Example: possible DBs: ‘ALL,ALL_BUT_INSILICO,BIO,PUBCHEM,MESH,HMDB,KNAPSACK,CHEBI,PUBMED,KEGG,HSDB,MACONDA,METACYC,GNPS,ZINCBIO,UNDP,YMDB,PLANTCYC,NORMAN,ADDITIONAL,PUBCHEMANNOTATIONBIO,PUBCHEMANNOTATIONDRUG,PUBCHEMANNOTATIONSAFETYANDTOXIC,PUBCHEMANNOTATIONFOOD,KEGGMINE,ECOCYCMINE,YMDBMINE’. Default: BIO
-h, --help	Show this help message and exit.
-l, --elgordo, tag-lipids, flag-lipids=<injectElGordoCompounds>	Tag candidates that are matching lipid class determined by El Gordo in CSI:FingerID candidate list. Default: True
-V, --version	Print version information and exit.

Follow-up commands

• canopus, compound-classes - Predict compound categories for each compound individually based on its predicted molecular fingerprint (CSI:FingerID) using CANOPUS.

• write-summaries, W - Write Summary files from a given project-space into the given project-space or a custom location.