Natural Population Analysis JSON
Posted: Fri Sep 06, 2024 4:58 pm
Dear WebMO,
I'm interested in using the REST functionality to access Natural Population Analysis from Jupyter notebooks.
I've noticed that the JSON-formatted results include the Natural Population Analysis as a text string instead of as a list. For example:
I'm honestly very new to this, but I'd assume it might be easier to use Natural Population Analysis if it were included as a list. For example:
Am I missing something that would be obvious to more experienced programmers? Is there a recommended way to use Natural Population Analysis via REST requests, employing the currently implemented JSON format? If not, may I please submit this as a potential feature request?
Sincerely,
Christine
I'm interested in using the REST functionality to access Natural Population Analysis from Jupyter notebooks.
I've noticed that the JSON-formatted results include the Natural Population Analysis as a text string instead of as a list. For example:
Code: Select all
"natural_population_analysis": "1,C,-0.73245:2,C,0.84034:3,O,-0.72736:4,N,-0.92041:5,H,0.41011:6,H,0.42098:7,H,0.21089:8,H,0.24921:9,H,0.24870",
"partial_charges": {
"mulliken": [-0.579558, 0.731156, -0.596427, -0.918299, 0.387486, 0.395543, 0.162305, 0.209309, 0.208486]
},Code: Select all
"partial_charges": {
"mulliken": [-0.579558, 0.731156, -0.596427, -0.918299, 0.387486, 0.395543, 0.162305, 0.209309, 0.208486],
"natural_population_analysis": [-0.73245,0.84034,-0.72736,-0.92041,0.41011,0.42098,0.21089,0.24921,0.24870]
},
Sincerely,
Christine