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Expand the bulkiness recipe #49

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BvB93 opened this issue May 27, 2020 · 0 comments · Fixed by #51
Closed

Expand the bulkiness recipe #49

BvB93 opened this issue May 27, 2020 · 0 comments · Fixed by #51
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enhancement New feature or request

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BvB93 commented May 27, 2020

Expand the bulkiness recipe with the following features:

  • Add on option for setting diameter to None.
  • Add functions for post-process filtering.
  • Add an option to filter molecules based on the number of functional groups.
@BvB93 BvB93 added the enhancement New feature or request label May 27, 2020
@BvB93 BvB93 self-assigned this May 27, 2020
BvB93 pushed a commit that referenced this issue May 27, 2020
Implemented #49
5da9112 
* Added on option for setting ``diameter`` to ``None``.
* Added recipes for filtering molecules based on properties.
 * Add an option to filter molecules based on the number of functional groups in the ``bulk_workflow()`` recipe.
@BvB93 BvB93 mentioned this issue May 27, 2020
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@BvB93 BvB93 linked a pull request May 27, 2020 that will close this issue
Nano-CAT 0.5.2 #51
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@BvB93 BvB93 closed this as completed in #51 May 27, 2020
BvB93 added a commit that referenced this issue May 27, 2020
@BvB93
Nano-CAT 0.5.2 (#51)
881eb05 
Implementation of #49:

* Added on option for setting the ``diameter`` (*i.e.* the lattice spacing) to ``None`` when calculating the ligand bulkiness.
* Added recipes for filtering molecules based on properties.
* Add an option to filter molecules based on the number of functional groups in the ``bulk_workflow()`` recipe.
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Nano-CAT 0.5.2 nlesc-nano/nano-CAT
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