rdkit.VLib.NodeLib.SmartsMolFilter module

class rdkit.VLib.NodeLib.SmartsMolFilter.SmartsFilter(patterns=[], counts=[], **kwargs)

Bases: FilterNode

filter out molecules matching one or more SMARTS patterns

There is a count associated with each pattern. Molecules are allowed to match the pattern up to this number of times.

Assumptions:

• inputs are molecules

Sample Usage:

>>> smis = ['C1CCC1','C1CCC1C=O','CCCC','CCC=O','CC(=O)C','CCN','NCCN','NCC=O']
>>> mols = [Chem.MolFromSmiles(x) for x in smis]
>>> from rdkit.VLib.Supply import SupplyNode
>>> suppl = SupplyNode(contents=mols)
>>> ms = [x for x in suppl]
>>> len(ms)
8

We can pass in SMARTS strings: >>> smas = [‘C=O’,’CN’] >>> counts = [1,2] >>> filt = SmartsFilter(patterns=smas,counts=counts) >>> filt.AddParent(suppl) >>> ms = [x for x in filt] >>> len(ms) 5

Alternatively, we can pass in molecule objects: >>> mols =[Chem.MolFromSmarts(x) for x in smas] >>> counts = [1,2] >>> filt.Destroy() >>> filt = SmartsFilter(patterns=mols,counts=counts) >>> filt.AddParent(suppl) >>> ms = [x for x in filt] >>> len(ms) 5

Negation does what you’d expect: >>> filt.SetNegate(1) >>> ms = [x for x in filt] >>> len(ms) 3

filter(cmpd)