Pose Explorer — Add Property Sets Panel
In this panel you can add property sets to the properties that are available for use in clustering or mapping to clusters. The properties can be calculated or read in.
To open this panel, click the Add New Sets button in the Property Preparation Panel
- Features
- Additional Resources
Add Property Sets Panel Features
- Remove constant descriptors during import option
- Calculate Descriptors section
- Read from text file section
Remove constant descriptors during import option
Remove properties that have the same value for all poses when the properties are imported into the project after calculation.
Calculate Descriptors section
In this section, you can select the properties to calculate and run the calculation. If you recalculate properties, they are overwritten.
- Canvas 2D fingerprints option
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Calculate Canvas 2D fingerprints. These are linear fingerprints with Daylight atom typing. You can limit the amount of data stored by providing values in the text boxes below this option. You can either keep the most significant bits, or set the minimum and maximum percentage of poses that can set any given bit.
If you recalculate fingerprints after selecting different poses or changing options, you might not get the same set of fingerprint bits; in particular there might be fingerprint bits present that were generated in the original set but not in the recalculated set. To ensure that you do not include fingerprint bits that were not in the recalculation, you should remove the original fingerprints first, then do the recalculation.
- Keep at most the N most significant bits option
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Keep bits that are set the most frequently.
- Keep bits that are on at least N % of the time
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Keep bits that are set by at least the specified percentage of poses. Bits that are set by fewer than the specified percentage of poses are discarded.
- Keep bits that are off no more than N % of the time
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Keep bits for which the percentage of poses that set the bit is less thatn the specified percentage. Bits that are set by more than the specified percentage of poses are discarded.
- Interaction fingerprints option
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Select this option to calculate interaction fingerprints (from interactions with the specified receptor).
- Molecular descriptors option
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Select this option to calculate molecular descriptors (topological descriptors, semiempirical QM properties, and QikProp properties)
- Calculate button
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Run the calculation to generate the selected properties.
- Status area and progress box
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When you click Calculate, the task being run is listed below the button, and the box reports the status of the property operation (calculation, import).
Read from text file section
Read properties from a text file in CSV format (.csv, .txt). The first line in the file must contain the property names (column headings), and one of these must be the Maestro entry ID (named s_m_entry_id, entry id, id, or entry) or the title (named s_m_title or title).