From f950e5a76bd08ed427628ef1c1d567160b7a4f17 Mon Sep 17 00:00:00 2001
From: Stefan Bienert <stefan.bienert@unibas.ch>
Date: Fri, 26 Feb 2016 17:20:06 +0100
Subject: [PATCH] Exported InChI from compoundslib to Python
---
modules/conop/pymod/export_compound.cc | 8 +++++++-
modules/conop/tests/test_compound.py | 3 +++
2 files changed, 10 insertions(+), 1 deletion(-)
diff --git a/modules/conop/pymod/export_compound.cc b/modules/conop/pymod/export_compound.cc
index 3a9e4e611..661fa9db1 100644
--- a/modules/conop/pymod/export_compound.cc
+++ b/modules/conop/pymod/export_compound.cc
@@ -106,7 +106,7 @@ void export_Compound() {
.def("GetAtomSpecs", &Compound::GetAtomSpecs,
return_value_policy<copy_const_reference>())
.add_property("bond_specs", make_function(&Compound::GetBondSpecs,
- return_value_policy<copy_const_reference>()))
+ return_value_policy<copy_const_reference>()))
.add_property("atom_specs", make_function(&Compound::GetAtomSpecs,
return_value_policy<copy_const_reference>()))
.def("AddAtom", &Compound::AddAtom)
@@ -120,6 +120,12 @@ void export_Compound() {
&Compound::SetFormula)
.add_property("dialect", &Compound::GetDialectAsString,
&set_dialect)
+ .add_property("inchi",
+ make_function(&Compound::GetInchi,
+ return_value_policy<copy_const_reference>()))
+ .add_property("inchi_key",
+ make_function(&Compound::GetInchiKey,
+ return_value_policy<copy_const_reference>()))
;
class_<AtomSpec>("AtomSpec", no_init)
diff --git a/modules/conop/tests/test_compound.py b/modules/conop/tests/test_compound.py
index 80e9ac8b6..fd480a54b 100644
--- a/modules/conop/tests/test_compound.py
+++ b/modules/conop/tests/test_compound.py
@@ -29,6 +29,9 @@ class TestCompound(unittest.TestCase):
self.assertEqual(compound.dialect, 'PDB')
self.assertEqual(compound.formula, 'C3 H7 N O2')
self.assertEqual(compound.chem_class, mol.L_PEPTIDE_LINKING)
+ self.assertEqual(compound.inchi,
+ "1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1")
+ self.assertEqual(compound.inchi_key, "QNAYBMKLOCPYGJ-REOHCLBHSA-N")
if __name__=='__main__':
--
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