I organized predictions and analysis of extra molecules (27 molecules from Slater et al 1994 paper.) in this directory: /logP/analysis_of_extra_molecules.
Predictions include physical and empirical reference calculations.
Submissions for extra molecules have submission ID in the form of EXT##. I rearranged the submission IDs of these submissions such that submissions ID of same prediction methods match between SAMPL6 molecules submissions (REF## )and extra molecules submissions (EXT##). For example: REF02 and EXT02 both refer to YANK-GAFF-TIP3P-wet-oct method.
I organized predictions and analysis of extra molecules (27 molecules from Slater et al 1994 paper.) in this directory:
/logP/analysis_of_extra_molecules.Predictions include physical and empirical reference calculations.
https://github.com/MobleyLab/SAMPL6/tree/logP_ref_analysis_for_extra_mols/physical_properties/logP/analysis_of_extra_molecules/analysis_outputs_withrefs
Experimental data table: https://github.com/MobleyLab/SAMPL6/blob/logP_ref_analysis_for_extra_mols/physical_properties/logP/analysis_of_extra_molecules/logP_experimental_values.csv
The user map that shows submission file names and submission IDs: https://github.com/MobleyLab/SAMPL6/blob/logP_ref_analysis_for_extra_mols/physical_properties/logP/analysis_of_extra_molecules/extra-user-map-logP.csv
Submissions for extra molecules have submission ID in the form of
EXT##. I rearranged the submission IDs of these submissions such that submissions ID of same prediction methods match between SAMPL6 molecules submissions (REF##)and extra molecules submissions (EXT##). For example:REF02andEXT02both refer toYANK-GAFF-TIP3P-wet-octmethod.