/// <summary>
/// Calculate the angle between 2 carboxylates
/// </summary>
public static double CalAngle(OBMol mol)
{
var mapping = OBFunctions.findcarboxylates(mol);
var carbA = mol.GetAtom(mapping[0][1]); // carbon in carboxylate
var aA = mol.GetAtom(mapping[0][3]); // atom that the carbon connects to
var carbB = mol.GetAtom(mapping[1][1]);
var aB = mol.GetAtom(mapping[1][3]);
var pAngle = OBFunctions.pairwiseangle(carbA, aA, carbB, aB); // angle between carboxylates
return(pAngle);
}
/// <summary>
/// Whether the candidate has enough carboxylates and conforms to angle- and carboxylate-blocking constraints.
/// </summary>
public static bool CanCalculateReward(OBMol mol)
{
var mapping = OBFunctions.findcarboxylates(mol);
if (mapping.Count < 2)
{
return(false);
}
var carbA = mol.GetAtom(mapping[0][1]); // carbon in carboxylate
var aA = mol.GetAtom(mapping[0][3]); // atom that the carbon connects to
var carbB = mol.GetAtom(mapping[1][1]);
var aB = mol.GetAtom(mapping[1][3]);
var pAngle = OBFunctions.pairwiseangle(carbA, aA, carbB, aB); // angle between carboxylates
return(!OBFunctions.carboxylatesBlocked(mol, aA, carbA, aB, carbB) && pAngle >= AngleFloor);
}
/// <summary>
/// Returns whether the graph violates angle or carboxyl-blocking constraints.
/// </summary>
private static bool IsValidChild(candidate cand, option opt)
{
var newCand = cand.copy();
var newOpt = opt.copy();
SearchProcess.transferLmappingToChild(newCand.graph, cand.graph, newOpt);
newOpt.apply(newCand.graph, null);
var mol = OBFunctions.designgraphtomol(newCand.graph);
var mapping = OBFunctions.findcarboxylates(mol);
if (mapping.Count < 2)
{
return(true);
}
var carbA = mol.GetAtom(mapping[0][1]); // carbon in carboxylate
var aA = mol.GetAtom(mapping[0][3]); // atom that the carbon connects to
var carbB = mol.GetAtom(mapping[1][1]);
var aB = mol.GetAtom(mapping[1][3]);
var pAngle = OBFunctions.pairwiseangle(carbA, aA, carbB, aB); // angle between carboxylates
return(!OBFunctions.carboxylatesBlocked(mol, aA, carbA, aB, carbB) && pAngle >= AngleFloor);
}