Differences

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--- api [2020/07/06 18:49] – [Multiple queries exact search] flack
+++ api [2020/08/03 18:00] – [Substructure search] flack
@@ Line 426: / Line 426: @@
 </code>
-Please note that in case the queries are InChIKeys, matching_level and matching_level_display will always be **null** in the response.
+Please note that in case the queries are InChIKeys, **matching_level** and **matching_level_display** will always be **null** in the response.
 ===== Multiple queries exact search with availability =====
@@ Line 525: / Line 525: @@
 </code>
+Please note that in case the queries are InChIKeys, **matching_level** and **matching_level_display** will always be **null** in the response.
+===== Similarity search =====
+Similarity search currently accepts the following input identifiers: mcule ID, SMILES.
+== Endpoint: ==
+<code>/search/sim/</code>
+== Example API request: ==
+<code>
+echo '{"query": "MCULE-3601132784", "limit": 3, "threshold": 0.8}' | http https://mcule.com/api/v1/search/sim/ "Authorization: Token <your_token>" --print HBhb
+</code>
+or
+<code>
+echo '{"query": "CC1=C(C(CC2NC(=O)C3=C(SC(C4=CC=CC=C4)=C3)N=2)=O)C=CO1", "limit": 3, "threshold": 0.8}' | http https://mcule.com/api/v1/search/sim/ "Authorization: Token <your_token>" --print HBhb
+</code>
+== Request: ==
+<code>
+POST /api/v1/search/sim/ HTTP/1.1
+Accept: application/json
+Accept-Encoding: gzip, deflate
+Authorization: Token <your_token>
+Content-Type: application/json
+{
+    "limit": 3,
+    "query": "MCULE-3601132784",
+    "threshold": 0.8
+}
+</code>
+== Response: ==
+<code>
+HTTP/1.1 200 OK
+Allow: POST, OPTIONS
+Content-Encoding: gzip
+Content-Type: application/json
+{
+    "results": [
+        {
+            "mcule_id": "MCULE-3601132784",
+            "sim": 1.0,
+            "smiles": "CC1=C(C(CC2NC(=O)C3=C(SC(C4=CC=CC=C4)=C3)N=2)=O)C=CO1",
+            "url": "https://mcule.com/MCULE-3601132784/"
+        },
+        {
+            "mcule_id": "MCULE-1000774360",
+            "sim": 0.8540706605222734,
+            "smiles": "O=C(C1OC=CC=1)CC1NC(=O)C2=C(SC(C3=CC=CC=C3)=C2)N=1",
+            "url": "https://mcule.com/MCULE-1000774360/"
+        },
+        {
+            "mcule_id": "MCULE-9463088657",
+            "sim": 0.8529886914378029,
+            "smiles": "CC1SC2=C(C(NC(=N2)CC(C2=C(C)OC=C2)=O)=O)C=1",
+            "url": "https://mcule.com/MCULE-9463088657/"
+        }
+    ]
+}
+</code>
+The **threshold** field accepts values between 0.7 and 1.0, the default is 0.9.
+The **limit** field accepts values between 1 and 1000, the default is 100.
+===== Substructure search =====
+Substructure search currently accepts the following input identifiers: mcule ID, SMILES.
+== Endpoint: ==
+<code>/search/sss/</code>
+== Example API request: ==
+<code>
+echo '{"query": "CC1=CC2=C(S1)N=CNC2=O", "limit": 5}' | http https://mcule.com/api/v1/search/sss/ "Authorization: Token <your_token>" --print HBhb
+</code>
+== Request: ==
+<code>
+POST /api/v1/search/sss/ HTTP/1.1
+Accept: application/json
+Accept-Encoding: gzip, deflate
+Authorization: Token <your_token>
+Content-Type: application/json
+{
+    "limit": 5,
+    "query": "CC1=CC2=C(S1)N=CNC2=O"
+}
+</code>
+== Response: ==
+<code>
+HTTP/1.1 200 OK
+Allow: POST, OPTIONS
+Content-Encoding: gzip
+Content-Type: application/json
+{
+    "results": [
+        {
+            "mcule_id": "MCULE-8112694353",
+            "smiles": "C12C(C)=C(SC=1N=CN(CC(NCCCC(=O)NC1CCCCC1)=O)C2=O)C",
+            "url": "https://mcule.com/MCULE-8112694353/"
+        },
+        {
+            "mcule_id": "MCULE-8986577308",
+            "smiles": "C12SC3=C(CCCC3)C=1C(NC(SCC#C)=N2)=O",
+            "url": "https://mcule.com/MCULE-8986577308/"
+        },
+        {
+            "mcule_id": "MCULE-4695228882",
+            "smiles": "C12SC3=C(CCCC3)C=1C(NC(SCCCC)=N2)=O",
+            "url": "https://mcule.com/MCULE-4695228882/"
+        },
+        {
+            "mcule_id": "MCULE-1137030903",
+            "smiles": "N1(CC2C=NN(C)C=2)C(=O)C2C=C(SC=2N=C1S)CC",
+            "url": "https://mcule.com/MCULE-1137030903/"
+        },
+        {
+            "mcule_id": "MCULE-1308684767",
+            "smiles": "C12SC3=C(CCCC3)C=1C(NC(SCC=C)=N2)=O",
+            "url": "https://mcule.com/MCULE-1308684767/"
+        }
+    ]
+}
+</code>
+The **limit** field accepts values between 1 and 1000, the default is 100.