Merge pull request #2 from asiomchen/cleanup

Cleanup

.gitignore

@@ -160,3 +160,4 @@ cython_debug/
 #.idea/
 test.ipynb
 .vscode
+lcov.info

.pre-commit-config.yaml

@@ -5,9 +5,10 @@ repos:
     -   id: requirements-txt-fixer
 - repo: https://github.com/astral-sh/ruff-pre-commit
   # Ruff version.
-  rev: v0.1.9
+  rev: v0.4.4
   hooks:
     # Run the linter.
     - id: ruff
+      args: [ --fix ]
     # Run the formatter.
     - id: ruff-format

README.md

@@ -29,7 +29,7 @@ pip install git+https://github.com/asiomchen/molharbor
 To start using MolHarbour, you need to create an instance of the `Molport` class and log in to the Molport API using your username and password or API key.
 
 ```python
-from molharbor.checker import Molport
+from molharbor import Molport
 molport = Molport()
 molport.login(username="john.spade", password="fasdga34a3")
 ```
@@ -49,7 +49,7 @@ Additionally, you can specify the maximum number of results to return using the
 #### Exact search
 
 ```python
-from molharbor.checker import SearchType
+from molharbor import SearchType
 molport.find("O=C(O)c1ccccc1", search_type=SearchType.EXACT)
 
 [[MolportCompound(smiles='OC(=O)c1ccccc1', molport_id='Molport-000-871-563', link='https://www.molport.com/shop/compound/Molport-000-871-563'),
@@ -107,7 +107,7 @@ However, you can access the raw response using the `return_response` parameter.
 All the fields have the same name as in Molport API docs, only lowercase and the spaces are replaced with underscores( e.g. Shipment Type -> shipment_type)
 
 ```python
-from molharbor.checker import SearchType
+from molharbor import SearchType
 molport.find("O=C(O)c1ccccc1", search_type=SearchType.SUBSTRUCTURE, max_results=1, return_response=False)
 
 [[MolportCompound(smiles='OC(=O)c1cc(C#N)c(Cl)cc1Cl', molport_id='Molport-051-434-827', link='https://www.molport.com/shop/compound/Molport-051-434-827')]]
@@ -122,4 +122,107 @@ molport.find("O=C(O)c1ccccc1", search_type=SearchType.SUBSTRUCTURE, max_results=
 
 ### Supliers search
 
-TBE
+Having a Molport ID, you can search for suppliers using the `get_suppliers` method. Similar too `find()` method, you could either recieve a raw pydantic response with all the fields having the same name as in Molport API docs, only lowercase and the spaces are replaced with underscores( e.g. Shipment Type -> shipment_type) or processed dataframe with most important fields
+
+#### Processed dataframe
+
+
+
+```python
+df = molport.get_suppliers("Molport-001-794-639")
+df[["supplier_name", "supplier_type", "amount", "measure", 
+"price", "currency", "delivery_days", 
+"stock", "stock_measure", "last_update_date_exact"]].head()
+```
+<table border="1" class="dataframe">
+  <thead>
+    <tr style="text-align: right;">
+      <th></th>
+      <th>supplier_name</th>
+      <th>supplier_type</th>
+      <th>amount</th>
+      <th>measure</th>
+      <th>price</th>
+      <th>currency</th>
+      <th>delivery_days</th>
+      <th>stock</th>
+      <th>stock_measure</th>
+      <th>last_update_date_exact</th>
+    </tr>
+  </thead>
+  <tbody>
+    <tr>
+      <th>0</th>
+      <td>BIONET - Key Organics Ltd.</td>
+      <td>screening_block_suppliers</td>
+      <td>1.0</td>
+      <td>mg</td>
+      <td>45.0</td>
+      <td>USD</td>
+      <td>4</td>
+      <td>1187.6</td>
+      <td>mg</td>
+      <td>May 17, 2024</td>
+    </tr>
+    <tr>
+      <th>1</th>
+      <td>BIONET - Key Organics Ltd.</td>
+      <td>screening_block_suppliers</td>
+      <td>5.0</td>
+      <td>mg</td>
+      <td>53.0</td>
+      <td>USD</td>
+      <td>4</td>
+      <td>1187.6</td>
+      <td>mg</td>
+      <td>May 17, 2024</td>
+    </tr>
+    <tr>
+      <th>2</th>
+      <td>BIONET - Key Organics Ltd.</td>
+      <td>screening_block_suppliers</td>
+      <td>10.0</td>
+      <td>mg</td>
+      <td>64.0</td>
+      <td>USD</td>
+      <td>4</td>
+      <td>1187.6</td>
+      <td>mg</td>
+      <td>May 17, 2024</td>
+    </tr>
+    <tr>
+      <th>3</th>
+      <td>BIONET - Key Organics Ltd.</td>
+      <td>screening_block_suppliers</td>
+      <td>1.0</td>
+      <td>mg</td>
+      <td>45.0</td>
+      <td>USD</td>
+      <td>4</td>
+      <td>1187.6</td>
+      <td>mg</td>
+      <td>May 17, 2024</td>
+    </tr>
+    <tr>
+      <th>4</th>
+      <td>BIONET - Key Organics Ltd.</td>
+      <td>screening_block_suppliers</td>
+      <td>2.0</td>
+      <td>mg</td>
+      <td>47.0</td>
+      <td>USD</td>
+      <td>4</td>
+      <td>1187.6</td>
+      <td>mg</td>
+      <td>May 17, 2024</td>
+    </tr>
+  </tbody>
+</table>
+
+#### Raw response
+
+```python
+molport.get_suppliers("Molport-000-871-563", return_response=True)
+
+ResponseSupplier(result=Result(status=1, message='Molecule found!'), data=DataSupplier(molecule=Molecule2(id=871563, molport_id='Molport-000-871-563', smiles='OC(=O)c1ccccc1', .....
+```