Dataset Classification – Bemis-Murcko¶
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Role-based/Medicinal Chemist
Solution-based/Virtual-screening/Analysis/Bemis-Murcko
Description
This floe classifies molecules based on their Bemis-Murcko frameworks. The floe can generate the following datasets:
Members dataset that will contain each molecule from the input dataset with class id, class size, and class member id data fields.
Cores dataset that contains one representative from each class with the class id and class size data fields.
Singletons dataset that contains classes with only one member.
When writing the singletons dataset, neither the members nor the cores output datasets will contain the singleton records.
The representatives are selected by scoring the molecules by the number of atoms and bonds in their Bemis-Murcko frameworks.
Promoted Parameters
Title in user interface (promoted name)
Inputs
Input Dataset (in): Dataset to classify.
Required
Type: data_source
Uncolor Switch (uncolor): If On, then all colors (atom and bond) are removed from the molecule graphs prior to clustering. If Off, then only stereo information is removed.
Required
Type: boolean
Default: True
Choices: [True, False]
Outputs
Output Members Dataset (members): Name of output members dataset.
Required
Type: dataset_out
Default: members
Output Cores Dataset (cores): Name of output cores dataset.
Type: dataset_out
Default: cores
Output Singletons Dataset (singletons): Name of output singletons dataset.
Type: dataset_out
Default: singletons
Output Class Cores (output_cores): If on, then one representative from each class will be sent to the ‘cores’ output dataset.
Required
Type: boolean
Default: False
Choices: [True, False]
Output Singletons (output_singletons): If on, then singletons will be sent only to the ‘singletons’ output dataset. Otherwise they will be emitted to both the ‘members’ and ‘cores’ output datasets with the other records.
Required
Type: boolean
Default: False
Choices: [True, False]