Differences

This shows you the differences between two versions of the page.

--- api [2020/07/06 18:49] – [Multiple queries exact search] flack
+++ api [2021/06/18 11:55] – [Multiple queries exact search] flack
@@ Line 349: / Line 349: @@
 ===== Multiple queries exact search =====
 Multiple queries exact search currently accepts the following input identifiers: mcule ID, SMILES, InChI or InChIKey identifiers.
+The maximum number of queries you can send to this endpoint is 1000 currently.
 == Endpoint: ==
@@ Line 426: / Line 427: @@
 </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 526: @@
 </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.
@@ Line 674: / Line 810: @@
   * **target_volume**: The target volume (in ml), in case of solution based amount.
   * **target_cc**: Target concentration (mM), in case of solution based amount.
-  * **extra_amount**: In case of solution based amount calculation extra amount (in mg) can be specified here.
+  * **extra_amount**: In case of solution based amount calculation the preferred extra amount (in mg) can be specified here.
+  * **min_extra_amount**: In case of solution based amount calculation the acceptable minimum extra amount (in mg) can be specified here.
   * **customer_email**: The customer's email address. By default it will be filled with the email address associated with the user making the API request.
   * **delivery_time**: Delivery time limit (working days). Door-to-door delivery time. Only offer molecules that are available within the specified number of working days. You can specify null if delivery time is not critical. (default: 21)