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()
