Quercetin/DMF Surface Analysis

Supporting code for .

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Using Script

The quercetin_DMF_surface_analysis.py script can be used through the command line.

First we activate the miniconda that contains the csd-python-api.

"C:\Program Files\CCDC\ccdc-software\csd-python-api\miniconda\Scripts\activate.bat"

The script can then be run for on a specific surface of a given refcode from the CSD or a .cif file by specifying the surface of interest as three integers h, k, and l:

python quercetin_DMF_surface_analysis.py REF_CODE|file_name.cif h k l -o 0.00

Output will then be printed to the console.

By default, the script will report values for an offset of 0.00 Å from the specified surface. This offset can be changed using the -o command followed by a float. For example, the following command:

python quercetin_DMF_surface_analysis.py HXACAN 2 0 0 -o -2.951 

will print the following output:

O.2 : 6.36
O.3 : 18.958
H : 54.793
N.am : 1.034
C.3 : 12.862
C.ar : 42.315
{'O.2': 6.36, 'O.3': 18.958, 'H': 54.793, 'N.am': 1.034, 'C.3': 12.862, 'C.ar': 42.315}

Dependencies

• CSD-Python-API

License Requirements

• CSD-Particle

CSD-Particle is available by default as part of an academic CSD-Enterprise license.