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nlesc-nano / CAT

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
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Changing only ligand chain #255

Closed juliette1996 closed 2 years ago

juliette1996 commented 2 years ago

Hi Bas,

we have a NC core capped with acetates and we would like to replace these acetates by a series of other carboxylic acids (for example oleic acid) while keeping the anchoring group in the exact same position. In practice instead of having dummy atoms in the input structure we already have ligands for which we would like to change only the alkylic chain. Is that already feasible in CAT or can you maybe add a function to do it? Thanks in advance!

BvB93 commented 2 years ago

Feature currently planned for the 1.1 release later this week.