propka.version¶
Version-based configuration¶
Contains version-specific methods and parameters.
TODO - this module unnecessarily confuses the code. Can we eliminate it?
Classes
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TODO - figure out what this is. |
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Version class for PROPKA 3.0. |
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A simple hydrogen bond version. |
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Store version-specific methods and parameters. |
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TODO - figure out what this is. |
- class propka.version.ElementBasedLigandInteractions(parameters)[source]¶
TODO - figure out what this is.
- class propka.version.SimpleHB(parameters)[source]¶
A simple hydrogen bond version.
- class propka.version.Version(parameters)[source]¶
Store version-specific methods and parameters.
- calculate_backbone_reorganization(conformation)[source]¶
Calculate backbone reorganization using assigned model.
- calculate_pair_weight(num_volume1, num_volume2)[source]¶
Calculate pair weight using assigned model.
- calculate_side_chain_energy(distance, dpka_max, cutoff, _, f_angle)[source]¶
Calculate sidechain energy using assigned model.
- electrostatic_interaction(group1, group2, distance)[source]¶
Calculate electrostatic energy using assigned model.
- class propka.version.VersionA(parameters)[source]¶
TODO - figure out what this is.