diff --git a/src/pmx/ligand_alchemy.py b/src/pmx/ligand_alchemy.py index eccdd44a..02490402 100644 --- a/src/pmx/ligand_alchemy.py +++ b/src/pmx/ligand_alchemy.py @@ -714,9 +714,9 @@ def _mapH( self, nfoo, nbar ): # when n1 and n2 have an equal number of them bound nH1 = self._countHydrogens(nb1) nH2 = self._countHydrogens(nb2) - if nH1!=nH2: - continue - # also skip the rest of the loop if there are no neighbour hydrogens + # Related to issue #47. Hydrogens can be mapped for CH2 and CH3 for instance. + # Thus, in case of nH1 != nH2, we can proceed to mapping hydrogens + # But we need to skip the rest of the loop if there are no neighbour hydrogens if nH1==0 or nH2==0: continue