### Getting Parent Compound Molblock with ChEMBL Structure Pipeline (Python)

Source: https://github.com/chembl/chembl_structure_pipeline/blob/master/README.md

Shows how to extract the parent compound from a given chemical structure represented as an RDKit Molblock string using the `get_parent_molblock` function. This function is part of the `chembl_structure_pipeline.standardizer` module and returns the parent Molblock and additional information (ignored in this example).

```python
from chembl_structure_pipeline import standardizer

o_molblock = """
  Mrv1810 07121910262D          

  3  1  0  0  0  0            999 V2000
   -5.2331    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186    1.5178    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8647    1.5789    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
"""

parent_molblock, _ = standardizer.get_parent_molblock(o_molblock)
```

--------------------------------

### Standardizing Compound Molblock with ChEMBL Structure Pipeline (Python)

Source: https://github.com/chembl/chembl_structure_pipeline/blob/master/README.md

Demonstrates how to standardize a chemical compound using the `standardize_molblock` function from the `chembl_structure_pipeline.standardizer` module. It takes an RDKit Molblock string as input and returns the standardized Molblock string. This process applies ChEMBL's standardisation protocols.

```python
from chembl_structure_pipeline import standardizer

o_molblock = """
  Mrv1810 07121910172D          

  4  3  0  0  0  0            999 V2000
   -2.5038    0.4060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5038    1.2310    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.0065    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7893   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  4  0  0  0
M  CHG  2   2  -1   3   1
M  END
"""

std_molblock = standardizer.standardize_molblock(o_molblock)
```

--------------------------------

### Checking Compound Molblock Quality with ChEMBL Structure Pipeline (Python)

Source: https://github.com/chembl/chembl_structure_pipeline/blob/master/README.md

Illustrates how to use the `check_molblock` function from the `chembl_structure_pipeline.checker` module to assess the quality of a chemical structure provided as an RDKit Molblock. The function returns a list of issues found in the structure, each associated with a penalty score indicating severity.

```python
from chembl_structure_pipeline import checker

o_molblock = """ 
  Mrv1810 02151908462D           
 
  4  3  0  0  0  0            999 V2000 
    2.2321    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0023    4.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4117    4.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9568    3.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  1  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
M  END 
"""

issues = checker.check_molblock(o_molblock)
```

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