useability updates

.gitignore

@@ -127,3 +127,5 @@ dmypy.json
 
 # Pyre type checker
 .pyre/
+
+.vscode

designspacediscovery/querypubchem.py

@@ -4,11 +4,15 @@
 import re
 import time
 from tqdm import tqdm
-
+import pickle
+import os
+import designspacediscovery.utils as ut
+import sys
 """
 Functions for querying the pubchem pugrest API. 
 """
 
+
 class pubchemQuery():
     """
     Handles requests to the pubchem PugRest API for use cases in this package. Manage rate limits, timeouts, the like
@@ -17,59 +21,163 @@ class pubchemQuery():
     """
 
     def __init__(self):
-        self.rate_limit_seconds = 5 #requests/second
-        self.rate_limit_minutes = 400 # request/minute
+        self.rate_limit_seconds = 5  #requests/second
+        self.rate_limit_minutes = 400  # request/minute
         self.request_count_seconds = 0
         self.request_count_minutes = 0
         self.last_second_check = time.time()
         self.last_minute_check = time.time()
         self.count_status = 0
         self.time_status = 0
 
-
-    def run_queries(self, URLs: dict) -> dict:
+    def run_queries(self, URLs: dict, cache_params={'cache':False, 'cache_fp':'.', 'cache_name':'cache'}) -> dict:
         """
-        For a set of pubchem urls, query pubchem and return the request results.
+        For a set of pubchem urls, query pubchem and return the request results. Work on non-batch queries
 
         Manages pubchem rate limits, retry, other API requesty things for you.
 
         Parameters:
         ----------
         URLS (dict): dict of {key:URL} pairs
+        cache (bool): whether or not to cache intermediate values 
 
         Returns:
         --------
 
         responses: dict of {key:requests.Response objects or 'FAILED' if issue with request}
+
+        should add something to exit of more than n responses in a row
         """
 
-        assert isinstance(URLs, dict), 'This function takes a dictionary of URLS as input'
-        assert isinstance(list(URLs.values())[0], str), 'URL in URLs dictionary must be a string'
+        assert isinstance(
+            URLs, dict), 'This function takes a dictionary of URLS as input'
+        assert isinstance(list(URLs.values())[0],
+                          str), 'URL in URLs dictionary must be a string'
+
+
+        cache = cache_params['cache']
+        cache_fp = cache_params['cache_fp']
+        cache_name = cache_params['cache_name']
+
 
         response_dict = {}
         print('Querying Pubchem')
-        for key in tqdm(list(URLs.keys())):
+        cache_count = 0
+        cache_num = 0
+        for key in tqdm(list(URLs.keys()), file = sys.stdout, dynamic_ncols=True):
             URL = URLs[key]
             # make sure we are good on pubchem rate limits
             self.__check_rate_status__()
+            fail_count = 0
             try:
                 response = self.__execute_query__(URL)
                 self.__parse_pubchem_header__(response)
-            except:
+            except (requests.exceptions.HTTPError, requests.exceptions.ConnectionError,
+         requests.exceptions.ProxyError, requests.exceptions.Timeout,
+         requests.exceptions.ReadTimeout) as e:
+                tqdm.write(str(e))
                 # if the query wrapper has failed, its a lost cause
                 response = "FAILED"
+                fail_count += 1
+
             response_dict[key] = response
+            cache_count +=1
+
+            # quick and dirty caching
+            if cache:
+                if cache_count > 10:
+                    cache_num += 1
+                    tqdm.write(f'Pubchem api status: Count status: {self.count_status}, time status: {self.time_status}')
+                    with open(f'{cache_fp}/{cache_name}_{cache_num}.pkl', 'wb') as f:
+                        pickle.dump(response_dict, f)
+                    try:
+                        os.remove(f'{cache_fp}/{cache_name}_{cache_num-1}.pkl')
+                    except FileNotFoundError as e:
+                        pass
+
+
+                cache_count = 0
+
+            # break out if there is something going funky
+            if fail_count > 10:
+                raise AssertionError('Check URLS or other inputs, 10 failed pubchem requests in a row. Stopping now'
+                                     )
         return response_dict
+    def batch_queries(self, cid_list, url, max_batch_size=10000):
+        """
+        Run queries on pubchem endpoints that support batching. This should be most of the pug rest services. Returns a list of the response objects generated by posts, left up to user to decode. 
+
+        Parameters:
+        -----------
+        cid_list (list of str): list of pubchem cids to query on
+        url (str): The url to POST to
+        max_batch_size (int) - max size of batches, default 10000
+
+        Returns:
+        --------
+        response_list: list of response objects
+
+        """
+        assert isinstance(
+            cid_list, list), 'This function takes a list of cids as input'
+        assert isinstance(url, str), 'URL in URLs dictionary must be a string'
+
+
+        print('Querying Pubchem')
+        response_list = []
+        chunk_num = 0
+        for chunk in ut.chunked_iterable(cid_list, max_batch_size):
+            #print(chunk)
+            print(f'Batch query {100*chunk_num*max_batch_size/len(cid_list):.2f}% complete', end = '\r')
+            postbody = 'cid='+','.join(str(cid) for cid in chunk if ut.is_integery(cid))
+            self.__check_rate_status__()
+            fail_count = 0
+            try:
+                response = self.__execute_batch_query__(url, postbody)
+                self.__parse_pubchem_header__(response)
+            except Exception as e:
+                print(e)
+                # if the query wrapper has failed, its a lost cause
+                response = "FAILED"
+                fail_count += 1
+
+            response_list.append(response)
+            chunk_num += 1
+            time.sleep(0.5)
+        print(f'Batch query 100% complete', end = '\r')
+
+
+
+        return response_list
 
-    @backoff.on_exception(backoff.expo, (requests.exceptions.HTTPError, requests.exceptions.ConnectionError, requests.exceptions.ProxyError, requests.exceptions.Timeout, requests.exceptions.ReadTimeout), max_tries = 5)
+    @backoff.on_exception(
+        backoff.expo,
+        (requests.exceptions.HTTPError, requests.exceptions.ConnectionError,
+         requests.exceptions.ProxyError, requests.exceptions.Timeout,
+         requests.exceptions.ReadTimeout),
+        max_tries=5)
     def __execute_query__(self, URL: str) -> requests.Response:
         """
         Execute query by URL. Wrapped to enable backoff decorator
         """
         self.request_count_seconds += 1
         self.request_count_minutes += 1
         return requests.get(URL)
-
+
+    @backoff.on_exception(
+        backoff.expo,
+        (requests.exceptions.HTTPError, requests.exceptions.ConnectionError,
+         requests.exceptions.ProxyError, requests.exceptions.Timeout,
+         requests.exceptions.ReadTimeout),
+        max_tries=5)
+    def __execute_batch_query__(self, URL: str, data:dict) -> requests.Response:
+        """
+        Execute query by URL. Wrapped to enable backoff decorator
+        """
+        self.request_count_seconds += 1
+        self.request_count_minutes += 1
+        return requests.post(URL, data = data)
+
     def __check_rate_status__(self) -> bool:
         """
         check to make sure that we are below the 5 requests/second, and that all the headers check out
@@ -82,17 +190,19 @@ def __check_rate_status__(self) -> bool:
             else:
                 pass
             self.last_second_check = time.time()
-         # make sure below requests/minute
+        # make sure below requests/minute
         if time.time() - self.last_minute_check > 60:
             if not self.__minute_rate_ok__():
-                print('Pubchem requests per minute exceeded, waiting for 30 seconds')
+                print(
+                    'Pubchem requests per minute exceeded, waiting for 30 seconds'
+                )
                 time.sleep(30)
 
         # if count_status or time_status > 75: slight slowdown
         if self.count_status > 75 or self.time_status > 75:
             print('Pubchem status yellow, waiting for a bit')
             time.sleep(10)
-        
+
         if self.count_status > 95 or self.time_status > 95:
             print('Pubchem requests almost maxed out, waiting')
             time.sleep(30)
@@ -111,12 +221,14 @@ def __minute_rate_ok__(self) -> bool:
         """
         Make sure per minute rate limit not exceeded
         """
-        rate = (self.request_count_minutes/(time.time() - self.last_minute_check))*60
+        rate = (self.request_count_minutes /
+                (time.time() - self.last_minute_check)) * 60
         self.request_count_minutes = 0
         return rate < self.rate_limit_minutes
 
     def __second_rate_ok__(self) -> bool:
         """make sure second rate is ok"""
-        rate = self.request_count_seconds/(time.time() - self.last_second_check)
+        rate = self.request_count_seconds / (time.time() -
+                                             self.last_second_check)
         self.request_count_seconds = 0
-        return rate < self.rate_limit_seconds
+        return rate < self.rate_limit_seconds