instructions

app.py

@@ -253,7 +253,7 @@ def search_api():
     rt_filter = and_(rt_max > Chemical.final_rt, Chemical.final_rt > rt_min)
     result = Chemical.query.filter(
                and_(mz_filter, rt_filter)
-            ).limit(20).all()
+            ).limit(10).all()
     data = []
     for x in result:
         data.append({"url": url_for("chemical_view", id=x.id), "name": x.name, "mz": x.final_mz, "rt": x.final_rt})

templates/admin.html

@@ -64,5 +64,34 @@ fields = {
 }
 session.post(baseurl + "/chemical/create", fields)
         </code></pre>
+    <h2>Programmatically Searching For Matching Compounds</h2>
+    <pre><code class="language-python">
+import requests
+baseurl = "chemicaldb.teidkim.me"
+# initialize parameters
+
+def generate_parameters(mz, mz_range_ppm, rt, rt_range):
+    return dict(
+      mz_min=(mz - mz_range_ppm/10**6),
+      mz_max=(mz + mz_range_ppm/10**6),
+      rt_min=(rt - rt_range),
+      rt_max=(rt + rt_range)
+    )
+
+mz = &lt; theoretical mz ratio &gt;
+mz_range_ppm = &lt;threshold the mz value should be in ppm units&gt;
+rt = &lt; theoretical retention time &gt;
+rt_range = &lt; seconds in which the rt needs to be in &gt;
+
+# make a request to the endpoint.
+response = requests.get(baseurl + "/chemical/search", params=generate_parameters(mz, mz_range_ppm, rt, rt_range))
+# make sure to include some error handling code.
+results = response.json()
+
+# results is a json containing a list of chemicals with the same schema as above.
+# There are up to 10 search results per query, so you should write some code to
+# determine which result is best.
+    </code></pre>
+
     </article>
 {% endblock %}