Merge pull request #696 from epam/inchi_key_api

inchi key api
epam · Mar 30, 2022 · 3e5eee2 · 3e5eee2
2 parents a426f2b + c4a7e6e
commit 3e5eee2
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diff --git a/api/wasm/indigo-ketcher/indigo-ketcher.cpp b/api/wasm/indigo-ketcher/indigo-ketcher.cpp
@@ -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;

diff --git a/api/wasm/indigo-ketcher/test.js b/api/wasm/indigo-ketcher/test.js
@@ -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);

diff --git a/utils/indigo-service/service/v2/indigo_api.py b/utils/indigo-service/service/v2/indigo_api.py
@@ -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()
@@ -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