public static double syntheticaccessability(OBMol mol)
{
mol.FindChiralCenters();
VectorpRing ringdata = mol.GetSSSR();
double fring = 0;
//int rings = (double)ringdata.Count;
foreach (OBRing r in ringdata)
{
var n = r.Size();
fring = fring + n * 6;
}
double ftype = 0;
double fconnect = 0;
int nchiral = 0;
foreach (OBAtom a in mol.Atoms())
{
if (a.GetAtomicNum() == 6)
{
ftype = ftype + 3;
}
else
{
ftype = ftype + 6;
}
int bcount = 0;
foreach (OBBond b in a.Bonds())
{
bcount++; //get the atom degree by counting bonds
}
switch (bcount)
{
case 4: {
fconnect = fconnect + 24;
break;
}
case 3: {
fconnect = fconnect + 12;
break;
}
case 2: {
fconnect = fconnect + 6;
break;
}
case 1: {
fconnect = fconnect + 3;
break;
}
}
if (a.IsChiral())
{
nchiral++;
}
}
//for indole() ftype= 72, fring = 66, fconnect = 129
//fring
double fchiral = nchiral * 20;
double score = fchiral + fconnect + ftype + fring;
return(score);
}
