add: only_intermolecular parameter

insilichem / gaudi

GaudiMM: A modular optimization platform for molecular design

http://gaudi.readthedocs.io

GNU Lesser General Public License v3.0

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add: only_intermolecular parameter #18

Closed josan82 closed 4 years ago

josan82 commented 4 years ago

New "only_intermolecular" parameter allows to define if only intermolecular hydrogen bonds should be detected. If set to False, also intramolecular hydrogen bonds in "probes" would be considered.