Property Estimation Plugin
You can estimate logP by using our original Neural Network method.
How to estimate logP
1) Load/Build target molecule (s)
You can load many molecular format files (xyz, pdb, bgf, ml2, mol2, sdf, mol, Gaussian/Q-Chem/GAMESS/MOPAC input&output) from FileβOpen menu. You can also build a molecule (please refer to Function of building up molecules). In this step, please load our sample molecule file (100-00-5.mol2) from samples/logP_samples directory.
Figure 1. Open frame
2) Show Neural Estimation tab
Please select ApplicationsβEstimation menu. Next, please click Neural Estimation tab (Figure 2).
Figure 2. Neural Estimation tab after loading 100-00-5.mol2 file.
3) Calculate logP value for target molecule
Please click Calculate button in Neural Estimation tab. You can see the estimated value in Neural Network method frame (Figure 3). If the target molecule file included observed value (mol2 format including #Prop_1 data like [example 1]), you can confirm the error between observed value and estimated value.
Figure 3. Neural Network method frame