medchem.constraints

medchem.constraints.Constraints

Complex query system for performing substructure matches with additional constraints

Example

mol1 = dm.to_mol("CN(C)C(=O)c1cncc(C)c1")
mol2 = dm.to_mol("c1ccc(cc1)-c1cccnc1")
core = dm.from_smarts("c1cncc([*:1])c1")
[atom.SetProp("query", "my_constraints") for atom in core.GetAtoms() if atom.GetAtomMapNum() == 1]
constraint_fns = dict(my_constraints=lambda x: dm.descriptors.n_aromatic_atoms(x) > 0)
constraint = Constraints(core, constraint_fns)
matches = [constraint(mol1), constraint(mol2)] # False, True

__call__(mol)

Check if input molecule respect the constraints

Parameters:

Name	Type	Description	Default
mol	Mol	input molecule	required

__init__(core, constraint_fns, prop_name='query')

Initialize the constraint matcher

Parameters:

Name	Type	Description	Default
core	Mol	the scaffold/query molecule to match against. Needs to be a molecule	required
constraint_fns	Dict[str, Callable]	a dictionary of constraint functions that defines the required constraints after the substructure match	required
prop_name	str	the property name to use in the match at each atom defined by the core for further matches against the constraints functions	'query'

get_matches(mol, multiple=True)

Get matches that respect the constraints in the molecules

Parameters:

Name	Type	Description	Default
mol	Mol	input molecule	required
multiple	bool	if True, return all the matches, if False, return the first match	True

has_match(mol)

Check if input molecule respect the constraints

Parameters:

Name	Type	Description	Default
mol	Mol	input molecule	required

validate(mol, constraints) staticmethod

Validate a list of constraint object against a molecule

Parameters:

Name	Type	Description	Default
mol	Mol	the molecule object	required
constraints	List[Constraints]	list of Contraints object to validate against the molecule	required