Is your feature request related to a problem? Please describe.
Currently for pyramidalization, only the pyramidalization value based on two methods (Gavrish and Radhakrishnan) is returned, while it might be nice to know the alpha angle as well
Describe the solution you'd like
I saw that in the variables local_Pyramidalization and local_vol_Pyramidalization
|
local_Pyramidalization, local_vol_Pyramidalization = [], [] |
the
P and
P_angle values of the Pyramidalization Morfeus object (
https://digital-chemistry-laboratory.github.io/morfeus/_modules/morfeus/pyramidalization.html#Pyramidalization) are stored. It might be nice to also return the averaged alpha value (
alpha variable of the Pyramidalization object from Morfeus). This can be stored as 'Pyramidalization alpha' in the interpret set of descriptors returned by AQME.
Is your feature request related to a problem? Please describe.
Currently for pyramidalization, only the pyramidalization value based on two methods (Gavrish and Radhakrishnan) is returned, while it might be nice to know the alpha angle as well
Describe the solution you'd like
I saw that in the variables local_Pyramidalization and local_vol_Pyramidalization
aqme/aqme/qdescp_utils.py
Line 1159 in a31cd25
PandP_anglevalues of the Pyramidalization Morfeus object (https://digital-chemistry-laboratory.github.io/morfeus/_modules/morfeus/pyramidalization.html#Pyramidalization) are stored. It might be nice to also return the averaged alpha value (alphavariable of the Pyramidalization object from Morfeus). This can be stored as 'Pyramidalization alpha' in the interpret set of descriptors returned by AQME.