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fix paths (#3504)

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This commit is contained in:
Ric
2020-10-16 22:29:09 -04:00
committed by GitHub
parent 38f7503d9f
commit 70c01ac4be
2 changed files with 6 additions and 9 deletions
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6
Contrib/ConformerParser/Wrap/testConformerParser.py
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@@ -13,8 +13,7 @@ class TestCase(unittest.TestCase):
pass
def testReadAmberTraj(self):
fileN = os.path.join(RDConfig.RDBaseDir, 'Contrib', 'ConformerParser', 'test_data',
'water_coords.trx')
fileN = os.path.join(RDConfig.RDBaseDir, 'Code', 'GraphMol', 'test_data', 'water_coords.trx')
mol = Chem.MolFromSmiles('O')
mol = Chem.AddHs(mol)
ids = rdConformerParser.AddConformersFromAmberTrajectory(mol, fileN)
@@ -22,8 +21,7 @@ class TestCase(unittest.TestCase):
self.failUnless(len(ids) == 1)
self.failUnless(ids[0] == 0)
fileN = os.path.join(RDConfig.RDBaseDir, 'Contrib', 'ConformerParser', 'test_data',
'water_coords2.trx')
fileN = os.path.join(RDConfig.RDBaseDir, 'Code', 'GraphMol', 'test_data', 'water_coords2.trx')
ids = rdConformerParser.AddConformersFromAmberTrajectory(mol, fileN, clearConfs=True)
self.failUnless(mol.GetNumConformers() == 2)
ids = rdConformerParser.AddConformersFromAmberTrajectory(mol, fileN, clearConfs=False)

9
Contrib/ConformerParser/test.cpp
View File

@@ -60,8 +60,7 @@ void test1() {
ROMol *mol = SmilesToMol("CCC");
std::vector<std::vector<double>> coords;
std::string rdbase = getenv("RDBASE");
std::string fName =
rdbase + "/Contrib/ConformerParser/test_data/water_coords_bad.trx";
std::string fName = rdbase + "/Code/GraphMol/test_data/water_coords_bad.trx";
bool ok = false;
try {
readAmberTrajectory(fName, coords, mol->getNumAtoms());
@@ -70,7 +69,7 @@ void test1() {
}
TEST_ASSERT(ok);
fName = rdbase + "/Contrib/ConformerParser/test_data/water_coords_bad2.trx";
fName = rdbase + "/Code/GraphMol/test_data/water_coords_bad2.trx";
ok = false;
try {
readAmberTrajectory(fName, coords, mol->getNumAtoms());
@@ -80,7 +79,7 @@ void test1() {
}
TEST_ASSERT(ok);
fName = rdbase + "/Contrib/ConformerParser/test_data/water_coords.trx";
fName = rdbase + "/Code/GraphMol/test_data/water_coords.trx";
readAmberTrajectory(fName, coords, mol->getNumAtoms());
TEST_ASSERT(coords.size() == 1);
TEST_ASSERT(coords[0].size() == 9);
@@ -99,7 +98,7 @@ void test1() {
coords.resize(0);
mol->clearConformers();
fName = rdbase + "/Contrib/ConformerParser/test_data/water_coords2.trx";
fName = rdbase + "/Code/GraphMol/test_data/water_coords2.trx";
readAmberTrajectory(fName, coords, mol->getNumAtoms());
TEST_ASSERT(coords.size() == 2);
TEST_ASSERT(coords[1].size() == 9);