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A small fix for #47 #48

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A small fix for #47 #48

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8b0e986
Changed scipy simps import due to API change
pbuslaev Jun 25, 2024
49dc83e
Merge branch 'deGrootLab:develop' into develop
pbuslaev Aug 20, 2024
bcf15aa
Update ligand_alchemy.py
pbuslaev Aug 20, 2024
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6 changes: 3 additions & 3 deletions src/pmx/ligand_alchemy.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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

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