Hi,

I was looking for an option to define a new donor/acceptor when using Crystal.hbonds 

Unfortunately with default version carbon is not specified as an atom that can participate in hydrogen bonds.

 

Is there any way to change that?

Thank you in advance for an answer.

Joanna    

Dear Joanna,

the definition of what constitutes an hbond is contained in the class molecule.MoleculeHBondCriterion.  Here there are options for the geometry, the presence or absence of the hydrogen, and crucially for you, a means to specify atom types which may form a hydrogen bond.

These are documented in the API in:

https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/molecule.html#hbond-criterion

I hope this is helpful.

Best wishes

Richard

 

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