KarrLab/wc_rules

from .graphs import build_ligand, build_receptor, recruit_to_receptor, recruit_to_ligand
from .templates import BindingModel

from wc_rules.modeling.pattern import GraphContainer, Pattern
from wc_rules.modeling.model import AggregateModel

gFc = build_ligand(1)
gAlpha = build_receptor(['alpha'])
gFcAlphaBond = recruit_to_ligand(1,build_receptor(['alpha']))
gRecruitedLigandContext = recruit_to_ligand(2,build_receptor(['alpha']))

class LigandBindingModel(BindingModel):
    
    def __init__(self,name,recruitedBool):
        helpers = {'recruited_context':Pattern(gRecruitedLigandContext)}
        constraints = [f'recruited_context.contains(fc=fc)=={recruitedBool}']
        pLigand = Pattern(parent=gFc, helpers=helpers, constraints=constraints)
        pBoundLigand = Pattern(parent=gFcAlphaBond, helpers=helpers, constraints=constraints)
        reactants = {
            'rLigand': pLigand,
            'rReceptor':gAlpha,
            'rBoundLigand': pBoundLigand
        }
        targets = ['fc','alpha']
        super().__init__(name,reactants,targets)


    
model = AggregateModel(name = 'ligand_receptor', models = 
    [
        LigandBindingModel(name = 'monomer', recruitedBool=False),
        LigandBindingModel(name = 'dimer', recruitedBool=True),
    ]
)

data = {
    'monomer': {
        'association_constant':        1.3e-7, 
        'dissociation_constant':    0.0
    },
    'dimer': {
        'association_constant':        2.5e-1, 
        'dissociation_constant':    0.0
    }
}

model.verify(data)
model.defaults = data