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rxn_bcfm_h2o.jsonld
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rxn_bcfm_h2o.jsonld
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{
"$schema": "https://github.com/stuchalk/cjld/cjld_schema.json",
"@context": [
"https://github.com/stuchalk/cjld/blob/master/cjld_context.jsonld",
{
"dc": "http://purl.org/dc/terms/",
"cjld": "https://github.com/stuchalk/cjld/blob/master/cjldo.owl",
"obo": "http://purl.obolibrary.org/obo/",
"ci": "http://semanticscience.org/ontology/cheminf.owl#"
},
{"@base": "https://github.com/stuchalk/cjld/reaction1.jsonld#"}
],
"entity": [
"https://github.com/stuchalk/cjld/blob/master/cjldo.owl#molecule",
"https://github.com/stuchalk/cjld/blob/master/cjldo.owl#reaction"
],
"toc": {
"@id": "toc/",
"@type": "dc:tableOfContents",
"name": "toc",
"entries": [
"format/",
"metadata/",
"identifiers/",
"elementlayer/",
"atomlayer/",
"bondlayer/",
"positionlayer/",
"reactionlayer/"
]
},
"layers": [
{
"@id": "format/",
"@type": "dc:format",
"name": "format",
"reference": "https://github.com/stuchalk/cjld/format_layer",
"content": {
"@context": "https://github.com/stuchalk/cjld/blob/master/cjld_format.jsonld",
"@id": "format/meta/",
"@type": "dc:description",
"name": "Chemical JSON-LD Framework",
"spec": "http://github.com/stuchalk/cjld",
"publisher": "Stuart Chalk",
"version": 0.1,
"date": "2017-06-01T07:30:15Z"
}
},
{
"@id": "provenance/",
"@type": "dc:provenance",
"name": "provenance",
"reference": "https://github.com/stuchalk/cjld/provenance_layer",
"content": {
"@context": "https://github.com/stuchalk/cjld/blob/master/cjld_provenance.jsonld",
"@id": "provenance/meta/",
"@type": "dc:description",
"author": "Stuart Chalk",
"organization": "University of North Florida",
"email": "schalk@unf.edu",
"software": {
"@id": "provenance/software",
"@type": "cjld:software",
"name": "OxygenXML",
"version": "19.0.1"
},
"created": "2017-06-05T010:03:14Z",
"updated": "2017-06-07T011:11:52Z",
"converted_from": "bcfm.mol",
"validation": {
"@id": "provenance/validation/",
"@type": "cjld:validation",
"status": "valid",
"validated": "2017-06-08",
"service": "http://chalk.coas.unf.edu/cjld/services/validate"
}
}
},
{
"@id": "identifiers/",
"@type": "dc:identifier",
"name": "chemical identifiers",
"reference": "https://github.com/stuchalk/cjld/identifier_layer",
"@context": "https://github.com/stuchalk/cjld/blob/master/cjld_identifiers.jsonld",
"content": [
{
"@id": "molecule/1",
"@type": "ci:CHEMINF_000464",
"iupacname": "bromo-chloro-fluoromethane",
"inchi": "InChI=1S/CHBrClF/c2-1(3)4/h1H",
"formula": "CHBrClF"
},
{
"@id": "molecule/2/",
"@type": "ci:CHEMINF_000464",
"iupacname": "oxidane",
"inchi": "InChI=1S/H2O/h1H2",
"formula": "H2O"
},
{
"@id": "molecule/3",
"@type": "ci:CHEMINF_000464",
"iupacname": "oxidane",
"inchi": "InChI=1S/H2O/h1H2",
"formula": "H2O"
},
{
"@id": "molecule/4",
"@type": "ci:CHEMINF_000464",
"iupacname": "oxidane",
"inchi": "InChI=1S/H2O/h1H2",
"formula": "H2O"
}
]
},
{
"@id": "isotopelayer/",
"@type": "cjld:containsIsotopes",
"name": "isotopes",
"reference": "https://github.com/stuchalk/cjld/isotope_layer",
"@context": "https://github.com/stuchalk/cjld/blob/master/cjld_isotope.jsonld",
"content": [
{
"@id": "isotope/1/",
"@type": "CHEBI:49637",
"rdfs_label": "1H",
"protoncount": 1,
"neutroncount": 0,
"electroncount": 1
},
{
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"@type": "CHEBI:33250",
"rdfs_label": "C",
"protoncount": 6,
"electroncount": 6
},
{
"@id": "isotope/3/",
"@type": "CHEBI:22927",
"rdfs_label": "Br",
"protoncount": 35,
"electroncount": 35
},
{
"@id": "isotope/4/",
"@type": "CHEBI:23116",
"rdfs_label": "Cl",
"protoncount": 17,
"electroncount": 17
},
{
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"@type": "CHEBI:24061",
"rdfs_label": "F",
"protoncount": 9,
"electroncount": 9
}
]
},
{
"@id": "atomlayer/",
"@type": "cjld:containsAtoms",
"name": "atoms",
"scope": "molecule/1",
"reference": "https://github.com/stuchalk/cjld/atom_layer",
"@context": "https://github.com/stuchalk/cjld/blob/master/cjld_atom.jsonld",
"content": [
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"rdfs_label": "C",
"isotope": "isotope/2/",
"location": "position/1/"
},
{
"@id": "atom/2/",
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"rdfs_label": "Br",
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},
{
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"@type": "CHEBI:33250",
"rdfs_label": "Cl",
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},
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"rdfs_label": "F",
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},
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"rdfs_label": "H",
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}
]
},
{
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"name": "bonds",
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"@context": "https://github.com/stuchalk/cjld/blob/master/cjld_bond.jsonld",
"content": [
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"@type": "ci:CHEMINF_000063",
"type": "ci:SIO_010498",
"order": 1,
"participants": [
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]
},
{
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]
},
{
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]
},
{
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}
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"reference": "https://github.com/stuchalk/cjld/position_layer",
"@context": "https://github.com/stuchalk/cjld/blob/master/cjld_position.jsonld",
"content": [
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},
{
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},
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"content": [{
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],
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"proerty": "temperature",
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]
}