e82858045d10b2b23d38f24523ebb66d94fdeb77,tests/chem/test_Molecule.py,,test_mol2inchi_defaultargs,#,141
Before Change
assert m.inchi == caffeine_inchi
def test_mol2inchi_defaultargs(caffeine_inchi):
m = Molecule()
m.load(caffeine_inchi, "inchi")
m.to_inchi()
m.to_inchi(**m._default_inchi_args)
// all the args & treatWarningAsError=True
args = m._default_inchi_args
After Change
assert m.inchi == caffeine_inchi
def test_mol2inchi_defaultargs(caffeine_inchi):
m = Molecule(caffeine_inchi, "inchi")
m.to_inchi()
m.to_inchi(**m._default_inchi_args)
// all the args & treatWarningAsError=True
args = m._default_inchi_args
In pattern: SUPERPATTERN
Frequency: 14
Non-data size: 5
Instances
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_mol2inchi_defaultargs
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_hydrogens_exception
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_mol2smarts
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_mol2smarts_defaultargs
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_mol2xyz_UFF
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_hydrogens
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_load_inchi
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_mol2inchi
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_mol2smiles_defaultargs
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_mol2smiles
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_load_smarts
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_mol2xyz_MMFF
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_load_smiles
Project Name: hachmannlab/chemml
Commit Name: e82858045d10b2b23d38f24523ebb66d94fdeb77
Time: 2019-03-05
Author: mojtabah@buffalo.edu
File Name: tests/chem/test_Molecule.py
Class Name:
Method Name: test_mol2xyz_exception