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inchi key api #696

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merged 3 commits into from
Mar 30, 2022
Merged

inchi key api #696

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e259d00
ïnchi key api
even1024 Mar 28, 2022
e3f3d8b
clang fix
even1024 Mar 29, 2022
c4a7e6e
clang fix
even1024 Mar 29, 2022
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5 changes: 5 additions & 0 deletions api/wasm/indigo-ketcher/indigo-ketcher.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -143,6 +143,11 @@ namespace indigo
{
return _checkResultString(indigoInchiGetInchi(id()));
}
else if (outputFormat == "inchi-key" || outputFormat == "chemical/x-inchi-key")
{
std::string inchi_str = _checkResultString(indigoInchiGetInchi(id()));
return _checkResultString(indigoInchiGetInchiKey(inchi_str.c_str()));
}
else if (outputFormat == "inchi-aux" || outputFormat == "chemical/x-inchi-aux")
{
std::stringstream ss;
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7 changes: 7 additions & 0 deletions api/wasm/indigo-ketcher/test.js
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Original file line number Diff line number Diff line change
Expand Up @@ -401,6 +401,13 @@ M END
options.delete();
});

test("convert", "inchi-key", () => {
let options = new indigo.MapStringString();
const inchi = indigo.convert(mol_smiles, "inchi-key", options);
assert.equal(inchi, "UHOVQNZJYSORNB-UHFFFAOYSA-N");
options.delete();
});

test("convert", "inchi-aux", () => {
let options = new indigo.MapStringString();
const inchi_aux = indigo.convert(mol_smiles, "inchi-aux", options);
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5 changes: 5 additions & 0 deletions utils/indigo-service/service/v2/indigo_api.py
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Expand Up @@ -362,6 +362,10 @@ def save_moldata(md, output_format=None, options={}):
return md.struct.cml()
elif output_format == "chemical/x-inchi":
return md.struct.dispatcher.inchi.getInchi(md.struct)
elif output_format == "chemical/x-inchi-key":
return md.struct.dispatcher.inchi.getInchiKey(
md.struct.dispatcher.inchi.getInchi(md.struct)
)
elif output_format == "chemical/x-inchi-aux":
res = md.struct.dispatcher.inchi.getInchi(md.struct)
aux = md.struct.dispatcher.inchi.getAuxInfo()
Expand Down Expand Up @@ -726,6 +730,7 @@ def convert():
- chemical/x-chemaxon-cxsmiles
- chemical/x-cml
- chemical/x-inchi
- chemical/x-inchi-key
- chemical/x-iupac
- chemical/x-daylight-smarts
- chemical/x-inchi-aux
Expand Down