pylipid.func¶
The func
package provides tools to collect lipid interactions, calculate koff/residence time,
and calculate binding sites in PyLipID
binding_site
|
Calculate community structures from interaction network. |
|
Collected the bound poses from trajectories. |
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Convert the bound poses to distance vectors. |
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Calculate scores based on probability density. |
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Write selected bound poses to disc. |
|
A wrapper function that ranks poses, clusters poses and calculates pose RMSD. |
|
A wrapper function for calculating surface area. |
clusterer
|
Cluster data using DBSCAN. |
|
Cluster data using KMeans. |
interactions
|
Obtain contact residues as a function of time. |
|
Calculate the percentage of frames in which a contact is formed. |
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Calculate the average number of contacting molecules. |
|
Dual cutoff scheme for calculating the interaction durations. |
kinetics
|
Calculate residence time and koff. |
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Compute the normalised survival function. |
|
Wrapper function that calculates koff and plot koff. |