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schwede
openstructure
Commits
b63bd5f1
Commit
b63bd5f1
authored
4 years ago
by
Gerardo Tauriello
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Added new ChemClass observed in HSQ
parent
e93d9378
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modules/io/src/mol/chemdict_parser.cc
+4
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4 additions, 0 deletions
modules/io/src/mol/chemdict_parser.cc
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modules/io/src/mol/chemdict_parser.cc
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b63bd5f1
...
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@@ -175,6 +175,9 @@ std::map<String, mol::ChemType> ChemdictParser::xtm_=std::map<String, mol::ChemT
void
ChemdictParser
::
InitTypeMap
()
{
// This list is manually kept up to date to include all types appearing in PDB
// See doc for how to create a compound library from scratch to test this
// https://openstructure.org/docs/conop/compoundlib/#creating-a-compound-library
if
(
!
tm_
.
empty
())
return
;
tm_
[
"L-PEPTIDE COOH CARBOXY TERMINUS"
]
=
mol
::
ChemClass
(
mol
::
ChemClass
::
L_PEPTIDE_LINKING
);
...
...
@@ -184,6 +187,7 @@ void ChemdictParser::InitTypeMap()
tm_
[
"D-PEPTIDE NH3 AMINO TERMINUS"
]
=
mol
::
ChemClass
(
mol
::
ChemClass
::
D_PEPTIDE_LINKING
);
tm_
[
"D-BETA-PEPTIDE, C-GAMMA LINKING"
]
=
mol
::
ChemClass
(
mol
::
ChemClass
::
D_PEPTIDE_LINKING
);
tm_
[
"D-GAMMA-PEPTIDE, C-DELTA LINKING"
]
=
mol
::
ChemClass
(
mol
::
ChemClass
::
D_PEPTIDE_LINKING
);
tm_
[
"L-SACCHARIDE, ALPHA LINKING"
]
=
mol
::
ChemClass
(
mol
::
ChemClass
::
L_SACCHARIDE
);
tm_
[
"L-SACCHARIDE 1,4 AND 1,4 LINKING"
]
=
mol
::
ChemClass
(
mol
::
ChemClass
::
L_SACCHARIDE
);
tm_
[
"D-SACCHARIDE 1,4 AND 1,4 LINKING"
]
=
mol
::
ChemClass
(
mol
::
ChemClass
::
D_SACCHARIDE
);
tm_
[
"L-SACCHARIDE"
]
=
mol
::
ChemClass
(
mol
::
ChemClass
::
L_SACCHARIDE
);
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