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HBD/HBA [message #1588]

Fri, 08 April 2022 15:13

chemsandra
Messages: 1
Registered: April 2022

Junior Member

I have a question about hydrogen bond donors (HBD) and hydrogen bond acceptors (HBA). I was wondering how DataWarrior software defines HBD and HBA. Is there any literature reference about this?

I used KNIME and DataWarrior to calculate the number of HBA and HBA. However, the result of using both software is different.

I would be grateful for the help with this.

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Re: HBD/HBA [message #1608 is a reply to message #1588]

Fri, 13 May 2022 18:06

thomas
Messages: 502
Registered: June 2014

Senior Member

The HBA and HBD counts in DataWarrior are very simple.
Every oxygen and nitrogen is considered an acceptor and every oxygen and nitrogen with at least an attached hydrogen is considered a donor.

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