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Added calculating average molecule diameter to examples
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marcinmiklitz committed Apr 10, 2018
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4 changes: 3 additions & 1 deletion README.md
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Expand Up @@ -7,7 +7,7 @@ Structural parameters associated with porous organic molecules that are availabl
to calculate using `pywindow` software.

* The circular diameter of a [window](#windows)

* Average diameter of a molecule
* COM: centre of mass of a molecule.
* d<sub>max</sub>: the maximum diameter of a molecule.
* d<sub>void</sub>: the intrinsic void diameter of a molecule.
Expand All @@ -16,6 +16,8 @@ to calculate using `pywindow` software.
* V<sub>void_opt</sub>: the optimised intrinsic void volume of a molecule.
* d<sub>window</sub>: the circular diameter of an xth window of a molecule.

Instructions and examples how to calculate these structural parameters are in form of Jupyter notebooks in the examples diretory.

### Windows

Definition.
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6 changes: 3 additions & 3 deletions examples/README.md
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This directory contains various jupyter notebooks with examples:

1. Example_1: Structural analysis of a single molecule, using pyWINDOW, loaded from a PDB file type.
2. Example_2: Structural analysis of a single molecule, using pyWINDOW, from an RDKit Molecule object.
3. Example_3: Mapping of a trajectory file
1. Example_1: Structural analysis of a single molecule loaded from a PDB file type.
2. Example_2: Structural analysis of a single molecule loaded from an RDKit Molecule object.
3. Example_3: Calculating an average molecule diameter

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