onsc wrote:Right Marcin. The first column is the variable and the second, the coefficient, exactly as you say. -Andy
onsc wrote:Right Marcin. The first column is the variable and the second, the coefficient, exactly as you say. -Andy
public class SolubilityModel extends Classifier {
public double classifyInstance(Instance instance) throws Exception
{
// attributes are counted from zero! 2 means the 3rd attribute, solute_amr
double AMR = instance.value(2); // solute_amr
double Kier1 = instance.value(19); // solute_kier1
double XLogP = instance.value(23); // solute_xlogp
double BCUTc1 = instance.value(5); // solute_bcutcl
double ATSc1 = instance.value(11); // solute_atsc1
double apol = instance.value(9); // solute_apol
double bpol = instance.value(16); // solute_bpol
double Solvent_DC = instance.value(25); // solvent_dielectricconstant
double Solvent_BCUTw1 = instance.value(29); // solvent_bcutwl
double Solvent_TopoPSA = instance.value(48); // solvent_topopsa
double prediction =
(-133.454 )
+ 1/AMR * ( -31.4476)
+ 1/Kier1 * ( 36.6713)
+ XLogP * ( 1.1049)
+ BCUTc1 * ( -7.4035)
+ ATSc1 * ( 6.0309)
+ apol * ( -0.1731)
+ apol * Solvent_DC * ( -0.0053)
+ bpol * Solvent_DC * ( 0.0065)
+ Solvent_BCUTw1 * ( 11.6778)
+ Solvent_TopoPSA * ( 0.1071)
;
return prediction;
}
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