Explicit Hydrogen
-
Checker searches for explicit hydrogens.
The following different types of explicit hydrogens can be searched:-
Lonely: hydrogen atom without connection (:lonely=true)
-
Isotopic: hydrogen isotopes (:isotopic=true)
-
Charged: charged hydrogen atoms (:charged=true)
-
Radical: hydrogen radicals (:radical=true)
-
Mapped: mapped hydrogens (:mapped=true)
-
Wedged: hydrogen connecting with wedged bond (:wedged=true)
-
H Connected: hydrogen connected to a hydrogen atom (:hconnected=true)
-
Polymer End Group: hydrogen connected to a SRU S-group (:polymerendgroup=true)
-
S-group End: hydrogen connected to a Superatom S-group (:sgroupend=true)
-
S-group: hydrogen which is the only atom in an S-group (:sgroup=true)
-
Valence Error: hydrogen connected to an atom which has valence error (:valenceerror=true)
-
Bridgehead: hydrogen connected to a bridgehead atom (:bridgehead=true)
-
This picture summarizes the applied categorizations:
-
The corresponding fixer offers removing explicit hydrogens and the selected special atoms (removeexplicith).
Example :
Explicit Hydrogen Checker (explicith) |
Warning: |
Fix |
Remove Explicit Hydrogen (removeexplicith) |
||
Detect Explicit Hydrogen |
|
|