Hydrogen Bond Statistics

This module enables Hydrogen Bond geometries assessment based on CSD statistics. The model encapsulates information regarding the number of hydrogen bond interactions present in the crystal structures and based on statistical information from CSD. It provides information about hydrogen bond geometries, including assessment of whether the bond distance and angles are usual or not unusual. To run it we will import the appropriate module:

>>> from ccdc import io
>>> from ccdc.interaction import HydrogenBondStatisticsSearch

Basic operation

First, let us create an ccdc.interaction.HydrogenBondStatisticsSearch instance:

>>> hbs = HydrogenBondStatisticsSearch()

The first thing to do is to set a target crystal; here we have chosen ADRNL which is the refcode of the skeleton molecule in Adrenaline Adrenaline, a hormone and medication which is involved in regulating visceral functions.

>>> csd = io.EntryReader('CSD')
>>> myentry = csd.entry('ADRENL')