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 | ex_explh_ch | ex_explh_f |