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Added a short recipe for calculating and rescaling ligand charges #44

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merged 1 commit into from
Mar 20, 2020

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@BvB93 BvB93 commented Mar 20, 2020

Example:

>>> import pandas as pd 
>>> from scm.plams import Molecule 

>>> from CAT.recipes import get_lig_charge 

>>> ligand = Molecule(...) 
>>> ligand_anchor = int(...)  # 1-based index 
>>> core_anchor_charge = float(...) 

>>> charge_series: pd.Series = get_lig_charge( 
...     ligand, ligand_anchor, core_anchor_charge 
... ) 

>>> charge_series.sum() == core_anchor_charge 
True 

@BvB93 BvB93 added the enhancement New feature or request label Mar 20, 2020
@BvB93 BvB93 requested a review from iinfant76 March 20, 2020 11:54
@BvB93 BvB93 self-assigned this Mar 20, 2020
@BvB93 BvB93 linked an issue Mar 20, 2020 that may be closed by this pull request
@BvB93 BvB93 merged commit 52be30d into master Mar 20, 2020
@BvB93 BvB93 mentioned this pull request May 11, 2020
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Create a recipe for scaling charges
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