From a270dce7cd9ae1aa7d777664778f9f3f69c815b2 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Tue, 5 Dec 2023 13:37:48 +0100
Subject: [PATCH] feat: add a function to save an SDF file directly
---
modules/io/pymod/wrap_io.cc | 5 +++++
modules/io/src/mol/entity_io_sdf_handler.cc | 10 ++++++++++
modules/io/src/mol/entity_io_sdf_handler.hh | 2 ++
3 files changed, 17 insertions(+)
diff --git a/modules/io/pymod/wrap_io.cc b/modules/io/pymod/wrap_io.cc
index 073175112..bae73b1e0 100644
--- a/modules/io/pymod/wrap_io.cc
+++ b/modules/io/pymod/wrap_io.cc
@@ -69,6 +69,9 @@ ost::mol::alg::StereoChemicalProps (*read_props_b)(bool check) = &ReadStereoChem
String (*sdf_str_a)(const mol::EntityHandle&)=&EntityToSDFString;
String (*sdf_str_b)(const mol::EntityView&)=&EntityToSDFString;
+void (*save_sdf_handle)(const mol::EntityHandle& entity, const String& filename)=&SaveSDF;
+void (*save_sdf_view)(const mol::EntityView& entity, const String& filename)=&SaveSDF;
+
}
void export_pdb_io();
@@ -120,6 +123,8 @@ BOOST_PYTHON_MODULE(_ost_io)
def("SaveSequence", &SaveSequence,
(arg("sequence"), arg("filename"), arg("format")="auto"));
def("LoadSDF", &LoadSDF);
+ def("SaveSDF", save_sdf_view);
+ def("SaveSDF", save_sdf_handle);
def("EntityToSDFStr", sdf_str_a);
def("EntityToSDFStr", sdf_str_b);
diff --git a/modules/io/src/mol/entity_io_sdf_handler.cc b/modules/io/src/mol/entity_io_sdf_handler.cc
index a843d986c..129ce2c86 100644
--- a/modules/io/src/mol/entity_io_sdf_handler.cc
+++ b/modules/io/src/mol/entity_io_sdf_handler.cc
@@ -103,5 +103,15 @@ mol::EntityHandle LoadSDF(const String& file_name) {
return ent_handle;
}
+void SaveSDF(const mol::EntityHandle& ent, const String& file_name) {
+ SDFWriter writer(file_name);
+ writer.Write(ent);
+}
+
+void SaveSDF(const mol::EntityView& ent, const String& file_name) {
+ SDFWriter writer(file_name);
+ writer.Write(ent);
+}
+
}} // ns
diff --git a/modules/io/src/mol/entity_io_sdf_handler.hh b/modules/io/src/mol/entity_io_sdf_handler.hh
index d5b4aef15..1dc593ec5 100644
--- a/modules/io/src/mol/entity_io_sdf_handler.hh
+++ b/modules/io/src/mol/entity_io_sdf_handler.hh
@@ -49,6 +49,8 @@ public:
typedef EntityIOHandlerFactory<EntityIOSDFHandler> EntityIOSDFHandlerFactory;
mol::EntityHandle DLLEXPORT_OST_IO LoadSDF(const String& file_name);
+void DLLEXPORT_OST_IO SaveSDF(const mol::EntityHandle& ent, const String& file_name);
+void DLLEXPORT_OST_IO SaveSDF(const mol::EntityView& ent, const String& file_name);
}} // ns
--
GitLab