diff --git a/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_utils.py b/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_utils.py index 6d735cc6..9f2b3eac 100644 --- a/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_utils.py +++ b/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_utils.py @@ -22,8 +22,8 @@ Utilities. """ -# A set of protein residues. Taken from MDAnalysis. -_prot_res = { +# A list of protein residues. Taken from MDAnalysis. +_prot_res = [ # CHARMM top_all27_prot_lipid.rtf "ALA", "ARG", @@ -135,10 +135,10 @@ "CMET", "CME", "ASF", -} +] -# A set of nucleic acid residues. Taken from MDAnalysis. -_nucl_res = { +# A list of nucleic acid residues. Taken from MDAnalysis. +_nucl_res = [ "ADE", "URA", "CYT", @@ -173,7 +173,7 @@ "RU3", "RG3", "RC3", -} +] # A list of ion elements. _ions = [ diff --git a/python/BioSimSpace/_SireWrappers/_utils.py b/python/BioSimSpace/_SireWrappers/_utils.py index 6d735cc6..9f2b3eac 100644 --- a/python/BioSimSpace/_SireWrappers/_utils.py +++ b/python/BioSimSpace/_SireWrappers/_utils.py @@ -22,8 +22,8 @@ Utilities. """ -# A set of protein residues. Taken from MDAnalysis. -_prot_res = { +# A list of protein residues. Taken from MDAnalysis. +_prot_res = [ # CHARMM top_all27_prot_lipid.rtf "ALA", "ARG", @@ -135,10 +135,10 @@ "CMET", "CME", "ASF", -} +] -# A set of nucleic acid residues. Taken from MDAnalysis. -_nucl_res = { +# A list of nucleic acid residues. Taken from MDAnalysis. +_nucl_res = [ "ADE", "URA", "CYT", @@ -173,7 +173,7 @@ "RU3", "RG3", "RC3", -} +] # A list of ion elements. _ions = [