XlogP sdf mol2

Groups Cheminformatics
1

Hi 

I'm using Knime nodes to calcute several molecular properties for a multiple molecule mol2 file. But when i calculate XlogP using the sdf and mol2 files for the same molecules, the values are different. The other molecular properties are quite similar for both files.

To calculate xlogP we must use a specific format file or i'm doing something wrong?

regards

2

It's difficult to say exactly without seeing the workflow and the mol2/sdf files. I'm not familiar with the xlogp method described (I'm assuming that you are using the CDK node), but I'd suggest that the mol2/sdf files are perhaps recorded with slightly different precision which has some effect on the xlogp calculation.