def test_sdf_processing2(): import gzip import molfile m = molfile.converter() f = gzip.open("00000001_00025000.sdf.gz", "r") f2 = file("AAAA.sdf", "w") for mol in m.read_file(f): mol.remove_unimportant_hydrogens() m.mols_to_file([mol], f2) f.close() f2.close()
def test_sdf_processing(): import gzip import molfile, smiles m = molfile.converter() m2 = smiles.converter() f = gzip.open("00000001_00025000.sdf.gz", "r") for mol in m.read_file(f): mol.remove_unimportant_hydrogens() mols = mol.get_disconnected_subgraphs() print m2.mols_to_text(mols) f.close()
def test_sdf_processing2(): import gzip import molfile m = molfile.converter() f = gzip.open("00000001_00025000.sdf.gz","r") f2 = file( "AAAA.sdf","w") for mol in m.read_file( f): mol.remove_unimportant_hydrogens() m.mols_to_file( [mol], f2) f.close() f2.close()
def test_sdf_processing(): import gzip import molfile, smiles m = molfile.converter() m2 = smiles.converter() f = gzip.open("00000001_00025000.sdf.gz","r") for mol in m.read_file( f): mol.remove_unimportant_hydrogens() mols = mol.get_disconnected_subgraphs() print m2.mols_to_text( mols) f.close()
def test_multimol_molfile2(): import molfile, smiles mols = [smiles.text_to_mol(t) for t in ["CCC(=O)[O-].[K+]"]] for mol in mols: mol.remove_zero_order_bonds() m = molfile.converter() text = m.mols_to_text(mols) f = file("multi2.mol", "w") f.write(text) f.close() f = file("prase.sdf", "r") for mol in m.read_text(text): print smiles.mol_to_text(mol) f.close()
def test_multimol_molfile2(): import molfile, smiles mols = [smiles.text_to_mol( t) for t in ["CCC(=O)[O-].[K+]"]] for mol in mols: mol.remove_zero_order_bonds() m = molfile.converter() text = m.mols_to_text( mols) f = file("multi2.mol","w") f.write( text) f.close() f = file("prase.sdf","r") for mol in m.read_text( text): print smiles.mol_to_text( mol) f.close()