On 09/09/2016 12:07 PM, Peter S. Shenkin wrote: > How about "explicit", rather than "physical", hydrogens?
As a programmer I'd prefer the obmol in a dependable known state at all times. I'd always put all H atom nodes in the molecule graph: calculate them from "explicit" charges and/or "implicit" valences when constructing obmol if not already spelled out in the input. It's a different issue, but as a side-effect you'd always have only one kind of hydrogens and wouldn't need these labels. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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