4.2.8. propka.version¶
4.2.8.1. Version-based configuration¶
Contains version-specific methods and parameters.
TODO - this module unnecessarily confuses the code. Can we eliminate it?
Classes
|
TODO - figure out what this is. |
|
Version class for PROPKA 3.0. |
|
A simple hydrogen bond version. |
|
Store version-specific methods and parameters. |
|
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.