diff --git a/modules/io/tests/CMakeLists.txt b/modules/io/tests/CMakeLists.txt
index fbfef7413858ee6fdf249e801ca721f10aeb500d..e19fd631ec247f9ecd8fcf0ef5ff7685572281c0 100644
--- a/modules/io/tests/CMakeLists.txt
+++ b/modules/io/tests/CMakeLists.txt
@@ -8,6 +8,7 @@ set(OST_IO_UNIT_TESTS
test_io_crd.cc
test_io_dcd.cc
test_io_sdf.cc
+ test_io_sdf_v3000.cc
test_io_sequence_profile.cc
test_pir.cc
test_iomanager.cc
diff --git a/modules/io/tests/test_io_sdf_v3000.cc b/modules/io/tests/test_io_sdf_v3000.cc
new file mode 100644
index 0000000000000000000000000000000000000000..e9b26a1fd2e663bf0055cf040f580c6f9a047139
--- /dev/null
+++ b/modules/io/tests/test_io_sdf_v3000.cc
@@ -0,0 +1,194 @@
+//------------------------------------------------------------------------------
+// This file is part of the OpenStructure project <www.openstructure.org>
+//
+// Copyright (C) 2008-2020 by the OpenStructure authors
+//
+// This library is free software; you can redistribute it and/or modify it under
+// the terms of the GNU Lesser General Public License as published by the Free
+// Software Foundation; either version 3.0 of the License, or (at your option)
+// any later version.
+// This library is distributed in the hope that it will be useful, but WITHOUT
+// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+// FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
+// details.
+//
+// You should have received a copy of the GNU Lesser General Public License
+// along with this library; if not, write to the Free Software Foundation, Inc.,
+// 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
+//------------------------------------------------------------------------------
+#define BOOST_TEST_DYN_LINK
+#include <boost/test/unit_test.hpp>
+#include <boost/lexical_cast.hpp>
+#include <boost/algorithm/string.hpp>
+using boost::unit_test_framework::test_suite;
+
+#include <ost/test_utils/compare_files.hh>
+#include <ost/mol/mol.hh>
+#include <ost/io/mol/entity_io_sdf_handler.hh>
+#include <ost/io/mol/save_entity.hh>
+#include <ost/io/io_exception.hh>
+
+using namespace ost;
+using namespace ost::io;
+
+BOOST_AUTO_TEST_SUITE( io );
+
+BOOST_AUTO_TEST_CASE(simple_sdf_v3000)
+{
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+ sdfh.Import(eh,"testfiles/sdf_v3000/simple.sdf");
+
+ // check compounds/atoms/bonds count
+ BOOST_CHECK_EQUAL(eh.GetChainCount(), 1);
+ BOOST_CHECK_EQUAL(eh.GetAtomCount(), 6);
+ BOOST_CHECK_EQUAL(eh.GetBondCount(), 6);
+ BOOST_CHECK_CLOSE(eh.GetMass(), Real(121.546997), Real(1e-4));
+
+ // check atom/bond types
+ mol::AtomHandle ah=eh.GetAtomList()[0];
+ mol::AtomHandle ah2=eh.GetAtomList()[5];
+
+ BOOST_CHECK_EQUAL(ah.GetElement(), "N");
+ BOOST_CHECK_EQUAL(ah2.GetElement(), "CL");
+ BOOST_CHECK_CLOSE(ah.GetRadius(), Real(1.55), Real(1e-2));
+ BOOST_CHECK_CLOSE(ah2.GetRadius(), Real(1.75), Real(1e-2));
+ BOOST_CHECK_CLOSE(ah.GetMass(), Real(14.007), Real(1e-4));
+ BOOST_CHECK_CLOSE(ah2.GetMass(), Real(35.453), Real(1e-3));
+ BOOST_CHECK_EQUAL(ah.GetBondCount(), 3);
+ BOOST_CHECK_EQUAL(ah2.GetBondCount(), 1);
+ BOOST_CHECK_EQUAL(ah.GetCharge(), 1);
+ BOOST_CHECK_EQUAL(ah2.GetCharge(), 0);
+
+ mol::BondHandle bh=ah.GetBondList()[0];
+ BOOST_CHECK_EQUAL(bh.GetBondOrder(), 2);
+}
+
+BOOST_AUTO_TEST_CASE(multiple_sdf_v3000)
+{
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+ sdfh.Import(eh,"testfiles/sdf_v3000/multiple.sdf");
+
+ // check number of compounds
+ BOOST_CHECK_EQUAL(eh.GetChainCount(), 4);
+}
+
+BOOST_AUTO_TEST_CASE(properties_sdf_v3000)
+{
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+ sdfh.Import(eh,"testfiles/sdf_v3000/properties.sdf");
+
+ // check number of compounds
+ mol::ChainHandleList chl=eh.GetChainList();
+ int count=1;
+ for (mol::ChainHandleList::iterator i=chl.begin();i!=chl.end();++i,count++)
+ {
+ BOOST_REQUIRE(i->HasProp("prop_one"));
+ BOOST_REQUIRE(i->HasProp("prop_two"));
+ BOOST_CHECK_CLOSE(boost::lexical_cast<Real>(i->GetStringProp("prop_one")),
+ Real(count),Real(1e-4));
+ BOOST_CHECK_CLOSE(boost::lexical_cast<Real>(i->GetStringProp("prop_two")),
+ Real(count*(-2.2)),Real(1e-4));
+ }
+}
+
+BOOST_AUTO_TEST_CASE(read_sdf_v3000)
+{
+ const String fname("testfiles/sdf_v3000/compound.sdf");
+
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+
+ // check import
+ sdfh.Import(eh,"testfiles/sdf_v3000/compound.sdf");
+
+ // check atoms/bonds
+ BOOST_CHECK_EQUAL(eh.GetChainCount(), 4);
+ BOOST_CHECK_EQUAL(eh.GetAtomCount(), 180);
+ BOOST_CHECK_EQUAL(eh.GetBondCount(), 188);
+
+ // check molecule name
+ mol::ChainHandle ch=eh.FindChain("00003_Test Ligand");
+ BOOST_CHECK(ch.IsValid());
+
+ // check properties
+ BOOST_CHECK(ch.HasProp("r_i_glide_rmsd"));
+ BOOST_CHECK_EQUAL(boost::lexical_cast<float>(boost::trim_copy
+ (ch.GetStringProp("r_i_glide_rmsd"))),
+ 0.543804f);
+}
+
+BOOST_AUTO_TEST_CASE(wrong_atomcount_error_sdf_v3000)
+{
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+ BOOST_CHECK_THROW(sdfh.Import(eh,"testfiles/sdf_v3000/wrong_atomcount.sdf"), IOException);
+}
+
+BOOST_AUTO_TEST_CASE(wrong_bondcount_error_sdf_v3000)
+{
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+ BOOST_CHECK_THROW(sdfh.Import(eh,"testfiles/sdf_v3000/wrong_bondcount.sdf"), IOException);
+}
+
+BOOST_AUTO_TEST_CASE(wrong_atomlinelength_error_sdf_v3000)
+{
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+
+ BOOST_CHECK_THROW(sdfh.Import(eh,"testfiles/sdf_v3000/wrong_atomlinelength.sdf"), IOException);
+}
+
+BOOST_AUTO_TEST_CASE(wrong_atompos_error_sdf_v3000)
+{
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+
+ BOOST_CHECK_THROW(sdfh.Import(eh,"testfiles/sdf_v3000/wrong_atompos.sdf"), IOException);
+}
+
+BOOST_AUTO_TEST_CASE(wrong_charge_error_sdf_v3000)
+{
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+
+ BOOST_CHECK_THROW(sdfh.Import(eh,"testfiles/sdf_v3000/wrong_charge.sdf"), IOException);
+}
+
+BOOST_AUTO_TEST_CASE(wrong_bondlinelength_error_sdf_v3000)
+{
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+
+ BOOST_CHECK_THROW(sdfh.Import(eh,"testfiles/sdf_v3000/wrong_bondlinelength.sdf"), IOException);
+}
+
+BOOST_AUTO_TEST_CASE(wrong_bondtype_error_sdf_v3000)
+{
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+
+ BOOST_CHECK_THROW(sdfh.Import(eh,"testfiles/sdf_v3000/wrong_bondtype.sdf"), IOException);
+}
+
+BOOST_AUTO_TEST_CASE(wrong_bondatomnumber_error_sdf_v3000)
+{
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+
+ BOOST_CHECK_THROW(sdfh.Import(eh,"testfiles/sdf_v3000/wrong_bondatomnumber.sdf"), IOException);
+}
+
+BOOST_AUTO_TEST_CASE(wrong_keyword_error_sdf_v3000)
+{
+ mol::EntityHandle eh=mol::CreateEntity();
+ EntityIOSDFHandler sdfh;
+
+ BOOST_CHECK_THROW(sdfh.Import(eh,"testfiles/sdf_v3000/wrong_keyword.sdf"), IOException);
+}
+
+
+BOOST_AUTO_TEST_SUITE_END();
diff --git a/modules/io/tests/testfiles/sdf_v3000/compound.sdf b/modules/io/tests/testfiles/sdf_v3000/compound.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..c1820344e37589ce52e37fade327060a95adb615
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/compound.sdf
@@ -0,0 +1,660 @@
+Test Ligand
+ OpenBabel06052308503D
+
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 45 47 0 0 0
+M V30 BEGIN ATOM
+M V30 1 C 35.9455 5.9021 22.1706 0
+M V30 2 O 34.6074 5.5226 22.4445 0
+M V30 3 C 33.9561 6.2475 23.4088 0
+M V30 4 C 32.6324 6.6232 23.1367 0
+M V30 5 C 34.5295 6.5843 24.6557 0
+M V30 6 C 31.8762 7.3329 24.0856 0
+M V30 7 C 33.7671 7.2733 25.6188 0
+M V30 8 C 32.4286 7.646 25.3459 0
+M V30 9 C 31.5951 8.3119 26.371 0
+M V30 10 C 31.3314 7.914 27.6484 0
+M V30 11 C 31.8735 6.7525 28.4344 0
+M V30 12 O 32.356 5.724 27.9527 0
+M V30 13 N 30.4351 8.7885 28.2094 0
+M V30 14 N 31.7811 6.9129 29.7679 0
+M V30 15 N 30.111 9.7809 27.3482 0
+M V30 16 C 32.3829 6.0325 30.7674 0
+M V30 17 C 30.7767 9.482 26.2306 0
+M V30 18 C 31.3859 4.9676 31.2295 0
+M V30 19 C 30.7144 10.3135 25.0185 0
+M V30 20 C 31.915 10.8059 24.4681 0
+M V30 21 C 31.8995 11.615 23.3143 0
+M V30 22 Cl 33.3805 12.232 22.6834 0
+M V30 23 C 30.6694 11.9024 22.6787 0
+M V30 24 O 30.636 12.6166 21.518 0
+M V30 25 C 29.4673 11.4261 23.2329 0
+M V30 26 C 29.4821 10.6385 24.4075 0
+M V30 27 O 28.2924 10.2274 24.9296 0
+M V30 28 H 36.3421 5.2876 21.3587 0
+M V30 29 H 35.9736 6.9432 21.8453 0
+M V30 30 H 36.6065 5.7791 23.0307 0
+M V30 31 H 32.1915 6.3459 22.1959 0
+M V30 32 H 35.5405 6.2957 24.9105 0
+M V30 33 H 30.8594 7.6089 23.8374 0
+M V30 34 H 34.2045 7.5053 26.5811 0
+M V30 35 H 30.0864 8.7388 29.1508 0
+M V30 36 H 31.3698 7.7591 30.1306 0
+M V30 37 H 33.2889 5.565 30.3864 0
+M V30 38 H 32.6785 6.6486 31.6135 0
+M V30 39 H 31.8211 4.339 32.0105 0
+M V30 40 H 30.4818 5.4213 31.6393 0
+M V30 41 H 31.1006 4.3181 30.401 0
+M V30 42 H 32.8629 10.577 24.9439 0
+M V30 43 H 29.7848 12.6362 21.103 0
+M V30 44 H 28.5336 11.6723 22.7555 0
+M V30 45 H 27.5318 10.6938 24.5843 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 1 1 2
+M V30 2 1 1 28
+M V30 3 1 1 29
+M V30 4 1 1 30
+M V30 5 1 2 3
+M V30 6 1 3 4
+M V30 7 2 3 5
+M V30 8 2 4 6
+M V30 9 1 4 31
+M V30 10 1 5 7
+M V30 11 1 5 32
+M V30 12 1 6 8
+M V30 13 1 6 33
+M V30 14 2 7 8
+M V30 15 1 7 34
+M V30 16 1 8 9
+M V30 17 2 9 10
+M V30 18 1 9 17
+M V30 19 1 10 11
+M V30 20 1 10 13
+M V30 21 2 11 12
+M V30 22 1 11 14
+M V30 23 1 13 15
+M V30 24 1 13 35
+M V30 25 1 14 16
+M V30 26 1 14 36
+M V30 27 2 15 17
+M V30 28 1 16 18
+M V30 29 1 16 37
+M V30 30 1 16 38
+M V30 31 1 17 19
+M V30 32 1 18 39
+M V30 33 1 18 40
+M V30 34 1 18 41
+M V30 35 1 19 20
+M V30 36 2 19 26
+M V30 37 2 20 21
+M V30 38 1 20 42
+M V30 39 1 21 22
+M V30 40 1 21 23
+M V30 41 1 23 24
+M V30 42 2 23 25
+M V30 43 1 24 43
+M V30 44 1 25 26
+M V30 45 1 25 44
+M V30 46 1 26 27
+M V30 47 1 27 45
+M V30 END BOND
+M V30 END CTAB
+M END
+> <i_i_glide_confnum>
+2
+
+> <i_i_glide_lignum>
+1
+
+> <i_i_glide_posenum>
+352
+
+> <r_i_docking_score>
+-8.84426
+
+> <r_i_glide_ecoul>
+-16.1644
+
+> <r_i_glide_einternal>
+6.78671
+
+> <r_i_glide_emodel>
+-96.9661
+
+> <r_i_glide_energy>
+-62.2146
+
+> <r_i_glide_erotb>
+0.517993
+
+> <r_i_glide_esite>
+-0.0291388
+
+> <r_i_glide_evdw>
+-46.0502
+
+> <r_i_glide_gscore>
+-8.84426
+
+> <r_i_glide_hbond>
+-0.960751
+
+> <r_i_glide_ligand_efficiency>
+-0.327565
+
+> <r_i_glide_ligand_efficiency_ln>
+-2.0588
+
+> <r_i_glide_ligand_efficiency_sa>
+-0.982695
+
+> <r_i_glide_lipo>
+-2.84534
+
+> <r_i_glide_metal>
+-0
+
+> <r_i_glide_rewards>
+-0.799851
+
+> <r_i_glide_rmsd>
+0.6819
+
+$$$$
+Test Ligand
+ OpenBabel06052308503D
+
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 45 47 0 0 0
+M V30 BEGIN ATOM
+M V30 1 C 34.3938 4.9895 21.4537 0
+M V30 2 O 34.9786 5.7318 22.5298 0
+M V30 3 C 34.145 6.3862 23.4047 0
+M V30 4 C 34.6745 6.7394 24.6654 0
+M V30 5 C 32.7998 6.7274 23.0916 0
+M V30 6 C 33.8742 7.4015 25.612 0
+M V30 7 C 32.0035 7.3913 24.0448 0
+M V30 8 C 32.5275 7.723 25.3191 0
+M V30 9 C 31.6607 8.3431 26.3377 0
+M V30 10 C 31.4133 7.937 27.6169 0
+M V30 11 C 31.9782 6.7689 28.3776 0
+M V30 12 O 32.369 5.715 27.8804 0
+M V30 13 N 30.5206 8.8053 28.2099 0
+M V30 14 N 32.0029 6.9625 29.7121 0
+M V30 15 N 30.1677 9.805 27.357 0
+M V30 16 C 32.5238 6.0208 30.6934 0
+M V30 17 C 30.8244 9.5086 26.2225 0
+M V30 18 C 31.3863 5.1079 31.1861 0
+M V30 19 C 30.7465 10.3438 25.0101 0
+M V30 20 C 31.9316 10.8558 24.4417 0
+M V30 21 C 31.892 11.6586 23.2829 0
+M V30 22 Cl 33.3681 12.254 22.6096 0
+M V30 23 C 30.6518 11.9231 22.66 0
+M V30 24 O 30.5979 12.6244 21.4907 0
+M V30 25 C 29.4612 11.4393 23.2345 0
+M V30 26 C 29.4978 10.6576 24.4073 0
+M V30 27 O 28.313 10.2277 24.9428 0
+M V30 28 H 35.1654 4.4015 20.952 0
+M V30 29 H 33.6444 4.2945 21.836 0
+M V30 30 H 33.93 5.6189 20.6923 0
+M V30 31 H 35.7051 6.503 24.9029 0
+M V30 32 H 32.3569 6.4909 22.1252 0
+M V30 33 H 34.2923 7.6473 26.581 0
+M V30 34 H 30.9795 7.6612 23.8114 0
+M V30 35 H 30.1658 8.7432 29.1625 0
+M V30 36 H 31.6728 7.8452 30.0908 0
+M V30 37 H 33.3536 5.4297 30.2888 0
+M V30 38 H 32.9238 6.5957 31.5354 0
+M V30 39 H 31.7451 4.4444 31.9834 0
+M V30 40 H 30.5677 5.7018 31.5922 0
+M V30 41 H 31.0015 4.4903 30.3675 0
+M V30 42 H 32.8807 10.6312 24.9124 0
+M V30 43 H 29.7389 12.639 21.0888 0
+M V30 44 H 28.5134 11.6612 22.7648 0
+M V30 45 H 27.5338 10.6743 24.5952 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 1 1 2
+M V30 2 1 1 28
+M V30 3 1 1 29
+M V30 4 1 1 30
+M V30 5 1 2 3
+M V30 6 1 3 4
+M V30 7 2 3 5
+M V30 8 2 4 6
+M V30 9 1 4 31
+M V30 10 1 5 7
+M V30 11 1 5 32
+M V30 12 1 6 8
+M V30 13 1 6 33
+M V30 14 2 7 8
+M V30 15 1 7 34
+M V30 16 1 8 9
+M V30 17 2 9 10
+M V30 18 1 9 17
+M V30 19 1 10 11
+M V30 20 1 10 13
+M V30 21 2 11 12
+M V30 22 1 11 14
+M V30 23 1 13 15
+M V30 24 1 13 35
+M V30 25 1 14 16
+M V30 26 1 14 36
+M V30 27 2 15 17
+M V30 28 1 16 18
+M V30 29 1 16 37
+M V30 30 1 16 38
+M V30 31 1 17 19
+M V30 32 1 18 39
+M V30 33 1 18 40
+M V30 34 1 18 41
+M V30 35 1 19 20
+M V30 36 2 19 26
+M V30 37 2 20 21
+M V30 38 1 20 42
+M V30 39 1 21 22
+M V30 40 1 21 23
+M V30 41 1 23 24
+M V30 42 2 23 25
+M V30 43 1 24 43
+M V30 44 1 25 26
+M V30 45 1 25 44
+M V30 46 1 26 27
+M V30 47 1 27 45
+M V30 END BOND
+M V30 END CTAB
+M END
+> <i_i_glide_confnum>
+14
+
+> <i_i_glide_lignum>
+1
+
+> <i_i_glide_posenum>
+302
+
+> <r_i_docking_score>
+-8.79327
+
+> <r_i_glide_ecoul>
+-16.9687
+
+> <r_i_glide_einternal>
+5.76514
+
+> <r_i_glide_emodel>
+-98.4298
+
+> <r_i_glide_energy>
+-63.3874
+
+> <r_i_glide_erotb>
+0.517993
+
+> <r_i_glide_esite>
+-0.00975737
+
+> <r_i_glide_evdw>
+-46.4187
+
+> <r_i_glide_gscore>
+-8.79327
+
+> <r_i_glide_hbond>
+-0.966475
+
+> <r_i_glide_ligand_efficiency>
+-0.325677
+
+> <r_i_glide_ligand_efficiency_ln>
+-2.04693
+
+> <r_i_glide_ligand_efficiency_sa>
+-0.97703
+
+> <r_i_glide_lipo>
+-2.69167
+
+> <r_i_glide_metal>
+-0
+
+> <r_i_glide_rewards>
+-0.777126
+
+> <r_i_glide_rmsd>
+0.605551
+
+$$$$
+Test Ligand
+ OpenBabel06052308503D
+
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 45 47 0 0 0
+M V30 BEGIN ATOM
+M V30 1 C 36.2241 5.1749 22.8554 0
+M V30 2 O 35.0609 5.8871 22.4479 0
+M V30 3 C 34.2768 6.4601 23.4276 0
+M V30 4 C 34.7199 6.6807 24.7535 0
+M V30 5 C 32.9608 6.8443 23.074 0
+M V30 6 C 33.8637 7.2655 25.7079 0
+M V30 7 C 32.1001 7.4207 24.0338 0
+M V30 8 C 32.5448 7.6388 25.3572 0
+M V30 9 C 31.6578 8.2493 26.3632 0
+M V30 10 C 31.3829 7.8493 27.6381 0
+M V30 11 C 31.8957 6.6637 28.4136 0
+M V30 12 O 32.3784 5.637 27.9299 0
+M V30 13 N 30.4903 8.7246 28.2064 0
+M V30 14 N 31.7656 6.7961 29.7467 0
+M V30 15 N 30.1647 9.7304 27.3526 0
+M V30 16 C 32.1947 5.8187 30.7363 0
+M V30 17 C 30.843 9.4334 26.233 0
+M V30 18 C 33.6957 5.9781 31.0077 0
+M V30 19 C 30.7874 10.2877 25.0301 0
+M V30 20 C 31.9854 10.7833 24.4695 0
+M V30 21 C 31.9583 11.608 23.3306 0
+M V30 22 Cl 33.4405 12.2408 22.7079 0
+M V30 23 C 30.7247 11.9044 22.7018 0
+M V30 24 O 30.6845 12.6266 21.5474 0
+M V30 25 C 29.5221 11.4297 23.2588 0
+M V30 26 C 29.5448 10.64 24.4309 0
+M V30 27 O 28.3508 10.232 24.9581 0
+M V30 28 H 36.6559 4.6879 21.9802 0
+M V30 29 H 36.9908 5.8287 23.2736 0
+M V30 30 H 35.9784 4.409 23.5916 0
+M V30 31 H 35.7217 6.4151 25.0626 0
+M V30 32 H 32.6094 6.6834 22.0613 0
+M V30 33 H 34.237 7.4405 26.7062 0
+M V30 34 H 31.0912 7.6917 23.745 0
+M V30 35 H 30.1426 8.6905 29.1645 0
+M V30 36 H 31.3915 7.6554 30.1264 0
+M V30 37 H 31.6292 6.0008 31.6531 0
+M V30 38 H 31.9544 4.8033 30.4192 0
+M V30 39 H 34.0395 5.2434 31.7401 0
+M V30 40 H 34.2801 5.8472 30.0923 0
+M V30 41 H 33.9143 6.9734 31.4067 0
+M V30 42 H 32.9388 10.5461 24.9301 0
+M V30 43 H 29.8267 12.6411 21.1471 0
+M V30 44 H 28.5699 11.6759 22.8051 0
+M V30 45 H 27.5929 10.6933 24.609 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 1 1 2
+M V30 2 1 1 28
+M V30 3 1 1 29
+M V30 4 1 1 30
+M V30 5 1 2 3
+M V30 6 1 3 4
+M V30 7 2 3 5
+M V30 8 2 4 6
+M V30 9 1 4 31
+M V30 10 1 5 7
+M V30 11 1 5 32
+M V30 12 1 6 8
+M V30 13 1 6 33
+M V30 14 2 7 8
+M V30 15 1 7 34
+M V30 16 1 8 9
+M V30 17 2 9 10
+M V30 18 1 9 17
+M V30 19 1 10 11
+M V30 20 1 10 13
+M V30 21 2 11 12
+M V30 22 1 11 14
+M V30 23 1 13 15
+M V30 24 1 13 35
+M V30 25 1 14 16
+M V30 26 1 14 36
+M V30 27 2 15 17
+M V30 28 1 16 18
+M V30 29 1 16 37
+M V30 30 1 16 38
+M V30 31 1 17 19
+M V30 32 1 18 39
+M V30 33 1 18 40
+M V30 34 1 18 41
+M V30 35 1 19 20
+M V30 36 2 19 26
+M V30 37 2 20 21
+M V30 38 1 20 42
+M V30 39 1 21 22
+M V30 40 1 21 23
+M V30 41 1 23 24
+M V30 42 2 23 25
+M V30 43 1 24 43
+M V30 44 1 25 26
+M V30 45 1 25 44
+M V30 46 1 26 27
+M V30 47 1 27 45
+M V30 END BOND
+M V30 END CTAB
+M END
+> <i_i_glide_confnum>
+1
+
+> <i_i_glide_lignum>
+1
+
+> <i_i_glide_posenum>
+177
+
+> <r_i_docking_score>
+-8.70173
+
+> <r_i_glide_ecoul>
+-15.8862
+
+> <r_i_glide_einternal>
+1.84397
+
+> <r_i_glide_emodel>
+-99.0481
+
+> <r_i_glide_energy>
+-62.44
+
+> <r_i_glide_erotb>
+0.517993
+
+> <r_i_glide_esite>
+-0.0274759
+
+> <r_i_glide_evdw>
+-46.5538
+
+> <r_i_glide_gscore>
+-8.70173
+
+> <r_i_glide_hbond>
+-0.97397
+
+> <r_i_glide_ligand_efficiency>
+-0.322286
+
+> <r_i_glide_ligand_efficiency_ln>
+-2.02562
+
+> <r_i_glide_ligand_efficiency_sa>
+-0.966858
+
+> <r_i_glide_lipo>
+-2.74283
+
+> <r_i_glide_metal>
+-0
+
+> <r_i_glide_rewards>
+-0.764823
+
+> <r_i_glide_rmsd>
+0.543804
+
+$$$$
+Test Ligand
+ OpenBabel06052308503D
+
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 45 47 0 0 0
+M V30 BEGIN ATOM
+M V30 1 C 36.1312 5.0238 22.8745 0
+M V30 2 O 35.3492 6.1234 22.4285 0
+M V30 3 C 34.5144 6.6833 23.3611 0
+M V30 4 C 33.188 6.9515 22.986 0
+M V30 5 C 34.9381 7.0224 24.661 0
+M V30 6 C 32.287 7.546 23.8905 0
+M V30 7 C 34.0422 7.6076 25.572 0
+M V30 8 C 32.7085 7.8735 25.1943 0
+M V30 9 C 31.7655 8.4568 26.1623 0
+M V30 10 C 31.4563 8.0176 27.4151 0
+M V30 11 C 31.9612 6.8234 28.1735 0
+M V30 12 O 32.4816 5.8265 27.6667 0
+M V30 13 N 30.4991 8.8399 27.9505 0
+M V30 14 N 31.7656 6.8973 29.5011 0
+M V30 15 N 30.1623 9.8254 27.0921 0
+M V30 16 C 32.179 5.9073 30.4826 0
+M V30 17 C 30.8968 9.5864 26.0023 0
+M V30 18 C 33.4739 6.3765 31.1528 0
+M V30 19 C 30.8088 10.4312 24.8021 0
+M V30 20 C 31.98 11.0176 24.2785 0
+M V30 21 C 31.9238 11.8291 23.1331 0
+M V30 22 Cl 33.3643 12.5911 22.5784 0
+M V30 23 C 30.6968 12.0157 22.4634 0
+M V30 24 O 30.6398 12.6873 21.2763 0
+M V30 25 C 29.5186 11.4761 23.006 0
+M V30 26 C 29.5649 10.7043 24.1795 0
+M V30 27 O 28.3911 10.2293 24.6826 0
+M V30 28 H 36.6829 4.6047 22.0257 0
+M V30 29 H 36.8626 5.3082 23.636 0
+M V30 30 H 35.4815 4.2419 23.2796 0
+M V30 31 H 32.8514 6.6935 21.9933 0
+M V30 32 H 35.957 6.8606 24.9671 0
+M V30 33 H 31.2689 7.7361 23.5858 0
+M V30 34 H 34.3918 7.8724 26.559 0
+M V30 35 H 30.065 8.7441 28.8594 0
+M V30 36 H 31.3489 7.7378 29.8826 0
+M V30 37 H 31.3881 5.8177 31.2263 0
+M V30 38 H 32.3154 4.9187 30.0437 0
+M V30 39 H 33.8094 5.6628 31.9076 0
+M V30 40 H 34.2829 6.5014 30.4282 0
+M V30 41 H 33.3311 7.3365 31.6549 0
+M V30 42 H 32.9245 10.8652 24.7777 0
+M V30 43 H 29.7851 12.6657 20.8657 0
+M V30 44 H 28.5664 11.6345 22.5199 0
+M V30 45 H 27.6152 10.7061 24.3768 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 1 1 2
+M V30 2 1 1 28
+M V30 3 1 1 29
+M V30 4 1 1 30
+M V30 5 1 2 3
+M V30 6 1 3 4
+M V30 7 2 3 5
+M V30 8 2 4 6
+M V30 9 1 4 31
+M V30 10 1 5 7
+M V30 11 1 5 32
+M V30 12 1 6 8
+M V30 13 1 6 33
+M V30 14 2 7 8
+M V30 15 1 7 34
+M V30 16 1 8 9
+M V30 17 2 9 10
+M V30 18 1 9 17
+M V30 19 1 10 11
+M V30 20 1 10 13
+M V30 21 2 11 12
+M V30 22 1 11 14
+M V30 23 1 13 15
+M V30 24 1 13 35
+M V30 25 1 14 16
+M V30 26 1 14 36
+M V30 27 2 15 17
+M V30 28 1 16 18
+M V30 29 1 16 37
+M V30 30 1 16 38
+M V30 31 1 17 19
+M V30 32 1 18 39
+M V30 33 1 18 40
+M V30 34 1 18 41
+M V30 35 1 19 20
+M V30 36 2 19 26
+M V30 37 2 20 21
+M V30 38 1 20 42
+M V30 39 1 21 22
+M V30 40 1 21 23
+M V30 41 1 23 24
+M V30 42 2 23 25
+M V30 43 1 24 43
+M V30 44 1 25 26
+M V30 45 1 25 44
+M V30 46 1 26 27
+M V30 47 1 27 45
+M V30 END BOND
+M V30 END CTAB
+M END
+> <i_i_glide_confnum>
+9
+
+> <i_i_glide_lignum>
+1
+
+> <i_i_glide_posenum>
+294
+
+> <r_i_docking_score>
+-8.69162
+
+> <r_i_glide_ecoul>
+-14.7519
+
+> <r_i_glide_einternal>
+5.89466
+
+> <r_i_glide_emodel>
+-97.7232
+
+> <r_i_glide_energy>
+-63.1839
+
+> <r_i_glide_erotb>
+0.517993
+
+> <r_i_glide_esite>
+-0.0119369
+
+> <r_i_glide_evdw>
+-48.432
+
+> <r_i_glide_gscore>
+-8.69162
+
+> <r_i_glide_hbond>
+-0.870172
+
+> <r_i_glide_ligand_efficiency>
+-0.321912
+
+> <r_i_glide_ligand_efficiency_ln>
+-2.02327
+
+> <r_i_glide_ligand_efficiency_sa>
+-0.965735
+
+> <r_i_glide_lipo>
+-2.92829
+
+> <r_i_glide_metal>
+-0
+
+> <r_i_glide_rewards>
+-0.764823
+
+> <r_i_glide_rmsd>
+0.463026
+
+$$$$
diff --git a/modules/io/tests/testfiles/sdf_v3000/multiple.sdf b/modules/io/tests/testfiles/sdf_v3000/multiple.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..339ef0a58f64cb51c493c6296004cda33f1cc37a
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/multiple.sdf
@@ -0,0 +1,100 @@
+Simple Ligand 1
+ OpenBabel06052308472D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=1
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$
+Simple Ligand 2
+ OpenBabel06052308472D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=1
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$
+Simple Ligand 3
+ OpenBabel06052308472D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=1
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$
+Simple Ligand 4
+ OpenBabel06052308472D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=1
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$
diff --git a/modules/io/tests/testfiles/sdf_v3000/properties.sdf b/modules/io/tests/testfiles/sdf_v3000/properties.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..2f6b6ed0be990baba2708a73a96619264944fcf3
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/properties.sdf
@@ -0,0 +1,62 @@
+Simple Ligand 1
+ OpenBabel06052308492D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=1
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+> <prop_one>
+1
+
+> <prop_two>
+-2.2
+
+$$$$
+Simple Ligand 2
+ OpenBabel06052308492D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=1
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+> <prop_one>
+2
+
+> <prop_two>
+-4.4
+
+$$$$
diff --git a/modules/io/tests/testfiles/sdf_v3000/simple.sdf b/modules/io/tests/testfiles/sdf_v3000/simple.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..1d4946404ec77c7ab100a48d1bcd0b17f94744ac
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/simple.sdf
@@ -0,0 +1,26 @@
+Simple Ligand
+ OpenBabel06022310462D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 Rgroups=(2 1 2) CHG=-
+M V30 3
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$
diff --git a/modules/io/tests/testfiles/sdf_v3000/test.py b/modules/io/tests/testfiles/sdf_v3000/test.py
new file mode 100644
index 0000000000000000000000000000000000000000..85fa247dbe95dc5f9bd6aaadbd117f4dc07bb7da
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/test.py
@@ -0,0 +1,5 @@
+#!/usr/bin/env python
+
+import ost.io
+ent = ost.io.LoadSDF("simple.sdf")
+
diff --git a/modules/io/tests/testfiles/sdf_v3000/wrong_atomcount.sdf b/modules/io/tests/testfiles/sdf_v3000/wrong_atomcount.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..6914bb7be339dd859f1b6dda565a4732ddf69b57
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/wrong_atomcount.sdf
@@ -0,0 +1,26 @@
+Simple Ligand
+ OpenBabel06022310462D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 7 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=-
+M V30 1
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$
diff --git a/modules/io/tests/testfiles/sdf_v3000/wrong_atomlinelength.sdf b/modules/io/tests/testfiles/sdf_v3000/wrong_atomlinelength.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..db284bab1c22ed2683e5a4f485cd114ca6df6a77
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/wrong_atomlinelength.sdf
@@ -0,0 +1,26 @@
+Simple Ligand
+ OpenBabel06022310462D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=-
+M V30 1
+M V30 2 C 1 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$
diff --git a/modules/io/tests/testfiles/sdf_v3000/wrong_bondatomnumber.sdf b/modules/io/tests/testfiles/sdf_v3000/wrong_bondatomnumber.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..bd9115bfbae2ca0e49949325a6d6ebb3f6414b23
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/wrong_bondatomnumber.sdf
@@ -0,0 +1,26 @@
+Simple Ligand
+ OpenBabel06022310462D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=-
+M V30 1
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 8
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$
diff --git a/modules/io/tests/testfiles/sdf_v3000/wrong_bondcount.sdf b/modules/io/tests/testfiles/sdf_v3000/wrong_bondcount.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..384d29ff4717fb5949ffe2835ad39c077c328afe
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/wrong_bondcount.sdf
@@ -0,0 +1,26 @@
+Simple Ligand
+ OpenBabel06022310462D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 7 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=-
+M V30 1
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$
diff --git a/modules/io/tests/testfiles/sdf_v3000/wrong_bondlinelength.sdf b/modules/io/tests/testfiles/sdf_v3000/wrong_bondlinelength.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..4b994b3f1accd915bbd822087d2c286487de5d0c
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/wrong_bondlinelength.sdf
@@ -0,0 +1,26 @@
+Simple Ligand
+ OpenBabel06022310462D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=-
+M V30 1
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$
diff --git a/modules/io/tests/testfiles/sdf_v3000/wrong_bondtype.sdf b/modules/io/tests/testfiles/sdf_v3000/wrong_bondtype.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..da4ad57405ee06f8a4645420e3f6841b5c8b68b8
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/wrong_bondtype.sdf
@@ -0,0 +1,26 @@
+Simple Ligand
+ OpenBabel06022310462D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=-
+M V30 1
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 -1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$
diff --git a/modules/io/tests/testfiles/sdf_v3000/wrong_charge.sdf b/modules/io/tests/testfiles/sdf_v3000/wrong_charge.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..ac7ee610f06570f2314df73646b1f27d51662b28
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/wrong_charge.sdf
@@ -0,0 +1,26 @@
+Simple Ligand
+ OpenBabel06022310462D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 CHG=-
+M V30 i
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$
diff --git a/modules/io/tests/testfiles/sdf_v3000/wrong_keyword.sdf b/modules/io/tests/testfiles/sdf_v3000/wrong_keyword.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..eb79262e467962dd7ab9b7a2b055e41c1ec4e824
--- /dev/null
+++ b/modules/io/tests/testfiles/sdf_v3000/wrong_keyword.sdf
@@ -0,0 +1,26 @@
+Simple Ligand
+ OpenBabel06022310462D
+Teststructure
+ 0 0 0 0 0 999 V3000
+M V30 BEGIN CTAB
+M V30 COUNTS 6 6 0 0 1
+M V30 BEGIN ATOM
+M V30 1 N 0 0 0 0 Rgroups=(2 1 2) CHG=-
+M V30 3
+M V30 2 C 1 0 0 0
+M V30 3 O 0 1 0 0 CHG= 2
+M V30 4 S 1 1 0 0
+M V30 5 C 2 2 0 0
+M V30 6 Cl -1 -1 0 0
+M V30 END ATOM
+M V30 BEGIN BOND
+M V30 1 2 1 2
+M V30 2 1 1 3
+M V30 3 1 1 6
+M V30 4 1 2 4
+M V30 5 1 3 4
+M V30 6 3 4 5
+M V30 END BOND
+M V30 END CTAB
+M END
+$$$$