ChEMBL Structure Pipeline

ChEMBL protocols used to standardise and salt strip molecules. First used in ChEMBL 26.

Check the wiki for some implementation details.

Installation (it requires RDKit to work)

From source:

git clone https://github.com/chembl/ChEMBL_Structure_Pipeline.git
pip install ./ChEMBL_Structure_Pipeline

From conda:

conda install -c chembl chembl_structure_pipeline

Usage

Standardise a compound (info)

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)

Get the parent compound (info)

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)

Check a compound (info)

The checker assesses the quality of a structure. It highlights specific features or issues in the structure that may need to be revised. Together with the description of the issue, the checker process returns a penalty score (between 0-9) which reflects the seriousness of the issue (the higher the score, the more critical is the issue)

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)

joseteofilo / ChEMBL_Structure_Pipeline