Table 1 Parsers.
Name | Resource | Format | Imported identifier types |
|---|---|---|---|
simple | User provided | Comma separated text file | File specific |
sdf | The NIST library | SDF chemical information file | NIST number, CAS, Synonyms, Sum formula |
mpimp | MPIMP MS library | NIST MS export file | Name, KEGG, Synonyms, CAS |
cycdb | Any *Cyc database | compounds.dat file | Frame ID, CAS, Synonyms, SMILES, InChI, KEGG |
cyc | Any *Cyc database | compounds dump file | Synonyms, CAS, KEGG, SMILES, Sum formula, Pathway |
kegg | KEGG | compounds file (local or via FTP) | KEGG ID, Synonyms, CAS, Sum formula, ChEBI, KNAp-SAcK, Pathway, PubChem SID |
chebi | ChEBI | online database (SOAP) | ChEBI ID, IUPAC Name, CAS, KEGG, InChI, SMILES, Sum formula, Synonyms |
metabocard | HMDB | metabocards.txt | BioCyc, CAS, ChEBI, Sum formula, HMDB, InChI, IUPAC, KEGG, Metlin, Synonym, Pub-Chem SID, PubChem CID |