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layout: default | ||
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# PubChem Ingest File format | ||
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# edges.tsv | ||
## Fields | ||
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| Field | Corresponding element in UBKG | Accepted formats | Examples | | ||
|-----------|-------------------------------|-------------------------------------------------------------------------------------------------------------|---------------------------------------------------------------------| | ||
| subject | **Code** node | PUBCHEM _PubChem CID_ | [PUBCHEM 9549299](https://pubchem.ncbi.nlm.nih.gov/compound/9549299 | | ||
| predicate | relationships | For hierarchical relationships, the IRI http://www.w3.org/2000/01/rdf-schema#subClassOf OR the string “isa” | http://www.w3.org/2000/01/rdf-schema#subClassOf | | ||
| | | For non-hierarchical relationships, an IRI for a relationship property in RO | http://purl.obolibrary.org/obo/RO_0002292 | | ||
| | | Custom string | drinks milkshake of | | ||
| object | **Code** node | same as for subject | | | ||
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## Relationships (predicates) | ||
The definition of relationships is the principle informatics task of assertion. An appropriate selection of concept in the _node_dbxrefs_ field of **nodes.tsv** will associate cross-referenced assertions. | ||
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## An example for PUBCHEM 9549299: | ||
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An EGFR inhibitor inhibits the expression of EGFR (UNIPROTKB ID P00533), so a possible assertion is | ||
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| subjecy | predicate | object | | ||
|-----------------|-------------------------------------------|------------------| | ||
| PUBCHEM 9549299 | http://purl.obolibrary.org/obo/RO_0002449 | UNIPROTKB P00533 | | ||
| 1 | 2 | 3 | | ||
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RO_0002449 = _directly inhibits_ | ||
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Because UNIPROTKB is already integrated into the UBKG, any relationship with P00533 would also get the link to HGNC 3236: | ||
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 | ||
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# nodes.tsv | ||
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## Fields | ||
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| Field | Corresponding element in UBKG | Accepted formats | Examples | | ||
|------------------------------|---------------------------------------------------|-------------------------------------------------------------------------------------------------------------------------------|------------------------------------------------------------------------------------------| | ||
| node_id | **Code** node | PUBCHEM _PubChem CID_ | [PUBCHEM 9549299](https://pubchem.ncbi.nlm.nih.gov/compound/9549299 | | ||
| node_label | **Term** node, _Preferred Term_ (PT) relationship | Text string for the **Compound Name** | EGFR Inhibitor | | ||
| node_definition (_optional_) | **Definition** node, _DEF_ relationship | Text string - IUPAC Name? | N-[3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide | | ||
| node_synonyms (_optional_) | **Term** node; _Synonym_ (SYN) relationship | **Pipe-delimited** list of synonyms | See example (pipes are also used to format table cells) | | ||
| node_dbxrefs (_optional_) | Cross-references | Pipe-delimited list of references to cross-referenced concepts. Each cross-reference should be in format SAB:code or UMLS:CUI | UMLS:C5574906 | | ||
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## Example of synonyms for EGFR inhibitor | ||
N-[3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide|1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)|YOHYSYJDKVYCJI-UHFFFAOYSA-N|C1CC1C(=O)NC2=CC=CC(=C2)NC3=NC=NC(=C3)NC4=CC=CC(=C4)C(F)(F)F | ||
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i.e., | ||
2.1.1IUPAC Name|2.1.2InChI|2.1.3InChIKey|2.1.4Canonical SMILES |
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