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bkchem/oasa/test.py

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#print oasa.CAIRO_AVAILABLE

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def cairo_out_test2():

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    #mol = smiles.text_to_mol( "COC(=O)CNC(C1=CC=CC=C1)C2=C(C=CC(=C2)Br)NC(=O)C3=CC(=CC=C3)Cl")

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    #mol = smiles.text_to_mol( "c1nccc2c1cncn2")

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    mol = oasa.smiles.text_to_mol( "OC(O)C(O)C(O)CO")

 

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    mol = oasa.smiles.text_to_mol( "c1ccccc1Cl.c1ccccc1OC.CCCl")

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    mol.normalize_bond_length( 30)

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    mol.remove_unimportant_hydrogens()

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    c = oasa.cairo_out.cairo_out( color_bonds=True, color_atoms=True)

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    c.show_hydrogens_on_hetero = True

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    c.font_size = 20

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    c.mol_to_cairo( mol, "test.png")

 

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    mols = list( mol.get_disconnected_subgraphs())

 

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    c.mols_to_cairo( mols, "test.pdf", format="pdf")

 

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    c.mols_to_cairo( mols, "test.png")

 

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    c.mols_to_cairo( mols, "test.svg", format="svg")

 

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def inchi_test():

 

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    mol = oasa.smiles.text_to_mol( "c1ccccc1\C=C/CC")

 

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    print oasa.inchi.mol_to_text( mol, program="stdinchi-1.exe", fixed_hs=False)

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cairo_out_test2()

 

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#inchi_test()

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