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schwede
openstructure
Commits
01016615
Verified
Commit
01016615
authored
5 months ago
by
Xavier Robin
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SDF reader reads .mol files as well
parent
ff4f8c64
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modules/io/doc/structure_formats.rst
+5
-4
5 additions, 4 deletions
modules/io/doc/structure_formats.rst
modules/io/src/mol/entity_io_sdf_handler.cc
+2
-1
2 additions, 1 deletion
modules/io/src/mol/entity_io_sdf_handler.cc
with
7 additions
and
5 deletions
modules/io/doc/structure_formats.rst
+
5
−
4
View file @
01016615
...
...
@@ -51,12 +51,13 @@ radii.
SDF - Structured Data File
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Chemical table (Ctab) file format
(V2000; read-only V3000 experimental support),
a
ka MDL Molfile.
The SDF format does not support residues, chains or atom names natively
.
Chemical table (Ctab) file format
, aka SDF, aka MDL Molfile, originally named
a
fter Molecular Design Limited, Inc. Follows the "BIOVIA Databases 2020" format
specification (V2000; read-only V3000 experimental support)
.
The SDF importer supports loading gzipped files, which are auto-detected by the
.gz file extension.
The SDF format does not support residues, chains or atom names natively.
The reader assigns 1-based atom indices as atom names.
SDF files containing several molecules are loaded into distinct chains,
named after the molecule name in the MOLfile header with a numerical prefix.
...
...
@@ -66,5 +67,5 @@ Chains are written as separate molecules. If a chain contains more than one
residue, they will be merged into a single molecule.
*Recognized File Extensions*
.sdf, .sdf.gz
.sdf, .sdf.gz
, .mol, .mol.gz
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modules/io/src/mol/entity_io_sdf_handler.cc
+
2
−
1
View file @
01016615
...
...
@@ -70,7 +70,8 @@ bool sdf_handler_is_responsible_for(const boost::filesystem::path& loc,
if
(
type
==
"auto"
)
{
String
match_suf_string
=
loc
.
string
();
std
::
transform
(
match_suf_string
.
begin
(),
match_suf_string
.
end
(),
match_suf_string
.
begin
(),
tolower
);
if
(
detail
::
FilenameEndsWith
(
match_suf_string
,
".sdf"
)
||
detail
::
FilenameEndsWith
(
match_suf_string
,
".sdf.gz"
))
{
if
(
detail
::
FilenameEndsWith
(
match_suf_string
,
".sdf"
)
||
detail
::
FilenameEndsWith
(
match_suf_string
,
".sdf.gz"
)
||
detail
::
FilenameEndsWith
(
match_suf_string
,
".mol"
)
||
detail
::
FilenameEndsWith
(
match_suf_string
,
".mol.gz"
))
{
return
true
;
}
...
...
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