added tracking model run time

ersilia/core/tracking.py

@@ -1,13 +1,20 @@
+from datetime import datetime
 import pandas as pd
 
-
 class RunTracker:
     """
     This class will be responsible for tracking model runs. It calculates the desired metadata based on a model's
     inputs, outputs, and other run-specific features, before uploading them to Ersilia's Splunk dashboard.
 
     NOTE: Currently, the Splunk connection is not set up. For now, we will print tracking results to the console.
     """
+    time_start = None
+    # def __init__(self):
+    #     self.time_start = None
+
+    # function to be called before model is run
+    def start_tracking(self):
+        self.time_start = datetime.now()
 
     def read_csv(self, file):
         # reads csv file and returns Pandas dataframe
@@ -25,3 +32,6 @@ def track(self, input, result, meta):
         print(self.read_csv(result))
 
         print("Model metadata:", meta)
+
+        time = datetime.now() - self.time_start
+        print("Time taken:", time)

my_molecules.csv

@@ -0,0 +1,5 @@
+Nc1ccc(cc1)S(N)(=O)=O
+C[C@H](CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
+COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1
+C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
+CC(C)NC[C@H](O)COc1cccc2ccccc12

my_molecules_output.csv

@@ -0,0 +1,6 @@
+key,input,mw
+FDDDEECHVMSUSB-UHFFFAOYSA-N,Nc1ccc(cc1)S(N)(=O)=O,172.20899999999997
+FHHHOYXPRDYHEZ-COXVUDFISA-N,C[C@H](CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O,406.5040000000001
+WPOXAFXHRJYEIC-UHFFFAOYSA-N,COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1,442.94700000000034
+YIQPUIGJQJDJOS-UHFFFAOYSA-N,C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1,502.79600000000045
+AQHHHDLHHXJYJD-AWEZNQCLSA-N,CC(C)NC[C@H](O)COc1cccc2ccccc12,259.34900000000005