mirror of
https://github.com/openbabel/openbabel.git
synced 2026-08-27 05:37:38 -05:00
Eisuke Kawashima
6b57788a05
- `from __future__ import print_function` - replace deprecated `unittest.TestCase.assertEquals` with `assertEqual`, `assertTrue`, or `assertFalse` - use `obj is None` instead of `obj == None` - remove modules and functions that are imported but not used
32 lines
674 B
Python
32 lines
674 B
Python
from __future__ import print_function
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import openbabel
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mol = openbabel.OBMol()
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print('Should print 0 (atoms)')
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print(mol.NumAtoms())
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a = mol.NewAtom()
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b = mol.NewAtom()
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mol.AddBond(1, 2, 1)
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print('Should print 2 (atoms)')
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print(mol.NumAtoms())
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print('Should print 1 (bond)')
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print(mol.NumBonds())
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obConversion = openbabel.OBConversion()
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obConversion.SetInAndOutFormats("smi", "mdl")
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mol.Clear()
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obConversion.ReadString(mol, "C1=CC=CS1")
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print('Should print 5 (atoms)')
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print(mol.NumAtoms())
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mol.AddHydrogens()
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print('Should print 9 (atoms) after adding hydrogens')
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print(mol.NumAtoms())
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outMDL = obConversion.WriteString(mol)
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obConversion.WriteFile(mol, 'temp.mdl')
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