Prepare Supporting Experimental pKa Data File
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Role-based/Computational Chemist
Solution-based/Hit to Lead/Properties/pKa
Task-based/Library Prep & Design
Description
This floe is intended to help users utilize the experimental pKa data they have to support the current pKa prediction model employed in this floe package. User-provided experimental pKa data needs to be processed to assign the experimental pKa to one of the possible microtransitions of a given molecule and to calculate descriptors required by the current model. This floe identifies the matching microtransition to assign the experimental pKa and calculate descriptors. Then it is saved as a data record file (in .oedb format). This prepared experimental pKa data file can be used in the other two floes in this package: Generate Ionization States and Calculate LogD Floe and pKa Exploration Floe.
Promoted Parameters
Title in user interface (promoted name)
Inputs
Dataset to prepare supporting data file for (new_mols): Dataset to prepare supporting data file for.
Required
Type: data_source
Outputs
Supporting experimental pKa data file (supporting_data): Name of the supporting experimental pKa data file
Required
Type: file_out
Default: supporting_exp_data
Molecule that failed to match experimental data with predicted pKa (match_failed): Molecule that failed to match experimental data with predicted pKa.
Required
Type: dataset_out
Default: match_failed
Failed descriptors calculation (newmols_desc_failed): Dataset of molecules with failed descriptors calculation.
Required
Type: dataset_out
Default: Descriptors failed
Options
Maximum difference between experimental and predicted pKa (max_pKa_diff): Maximum difference allowed between the experimental pKa and the predicted pKa to match them while preparing dataset
Type: decimal
Default: 1.5
Choices: [0.0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1.0, 1.1, 1.2, 1.3, 1.4, 1.5, 1.6, 1.7, 1.8, 1.9, 2.0]