- 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
)
- Lonely: hydrogen atom without connection (
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 |