def cairo_out_test(): import molfile import time cid = 22646404 #cid = 1373132 #cid = 18305969 #cid = 19815256 f = file("%d.mol" % cid, "r") mol = molfile.file_to_mol(f) f.close() import cairo_out mol.normalize_bond_length(25) mol.remove_unimportant_hydrogens() c = cairo_out.cairo_out(scaling=4.0, margin=10, font_size=16, bond_second_line_shortening=0.15, bond_width=6, line_width=2.0, antialias_drawing=True, antialias_text=True) #c.background_color = (1,1,0.6) c.show_hydrogens_on_hetero = True t = time.time() c.mol_to_cairo(mol, "%d.png" % cid) c.mol_to_cairo(mol, "%d.pdf" % cid, format="pdf") c.mol_to_cairo(mol, "%d.svg" % cid, format="svg") print time.time() - t
def cairo_out_test_wedge(): import molfile import time f = file( "untitled0.mol", "r") mol = molfile.file_to_mol( f) f.close() import cairo_out mol.normalize_bond_length( 30) mol.remove_unimportant_hydrogens() c = cairo_out.cairo_out( scaling=1.0, antialias_text=True, color_bonds=True, color_atoms=True) t = time.time() c.mol_to_cairo( mol, "untitled0.png") print time.time()-t
def cairo_out_test3d(): import molfile f = file( "1.mol", "r") mol = molfile.file_to_mol( f) f.close() import cairo_out #mol.normalize_bond_length( 25) #mol.remove_unimportant_hydrogens() c = cairo_out.cairo_out( scaling=1.0, margin=30, font_size=16, bond_second_line_shortening=0.15, bond_width=6, line_width=2.0, antialias_drawing=True, antialias_text=True) c.show_hydrogens_on_hetero = True c.mol_to_cairo( mol, "1.png")
def cairo_out_test2(): import smiles #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") #mol = smiles.text_to_mol( "c1nccc2c1cncn2") mol = smiles.text_to_mol( "CCC=CC(=O)C.CCCC") import cairo_out mol.normalize_bond_length( 30) mol.remove_unimportant_hydrogens() c = cairo_out.cairo_out( color_bonds=True, color_atoms=True) #, background_color=(0.4,1,0.5,0.8)) c.show_hydrogens_on_hetero = True c.font_size = 20 mols = list( mol.get_disconnected_subgraphs()) c.mols_to_cairo( mols, "test.pdf", format="pdf") c.mols_to_cairo( mols, "test.png") c.mols_to_cairo( mols, "test.svg", format="svg")
def cairo_out_test_wedge(): import molfile import time f = file("untitled0.mol", "r") mol = molfile.file_to_mol(f) f.close() import cairo_out mol.normalize_bond_length(30) mol.remove_unimportant_hydrogens() c = cairo_out.cairo_out(scaling=1.0, antialias_text=True, color_bonds=True, color_atoms=True) t = time.time() c.mol_to_cairo(mol, "untitled0.png") print time.time() - t
def cairo_out_test2(): import smiles #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") #mol = smiles.text_to_mol( "c1nccc2c1cncn2") mol = smiles.text_to_mol("CCC=CC(=O)C.CCCC") import cairo_out mol.normalize_bond_length(30) mol.remove_unimportant_hydrogens() c = cairo_out.cairo_out( color_bonds=True, color_atoms=True) #, background_color=(0.4,1,0.5,0.8)) c.show_hydrogens_on_hetero = True c.font_size = 20 mols = list(mol.get_disconnected_subgraphs()) c.mols_to_cairo(mols, "test.pdf", format="pdf") c.mols_to_cairo(mols, "test.png") c.mols_to_cairo(mols, "test.svg", format="svg")
def cairo_out_test3d(): import molfile f = file("1.mol", "r") mol = molfile.file_to_mol(f) f.close() import cairo_out #mol.normalize_bond_length( 25) #mol.remove_unimportant_hydrogens() c = cairo_out.cairo_out(scaling=1.0, margin=30, font_size=16, bond_second_line_shortening=0.15, bond_width=6, line_width=2.0, antialias_drawing=True, antialias_text=True) c.show_hydrogens_on_hetero = True c.mol_to_cairo(mol, "1.png")
def cairo_out_test(): import molfile import time cid = 22646404 #cid = 1373132 #cid = 18305969 #cid = 19815256 f = file( "%d.mol" % cid, "r") mol = molfile.file_to_mol( f) f.close() import cairo_out mol.normalize_bond_length( 25) mol.remove_unimportant_hydrogens() c = cairo_out.cairo_out( scaling=4.0, margin=10, font_size=16, bond_second_line_shortening=0.15, bond_width=6, line_width=2.0, antialias_drawing=True, antialias_text=True) #c.background_color = (1,1,0.6) c.show_hydrogens_on_hetero = True t = time.time() c.mol_to_cairo( mol, "%d.png" % cid) c.mol_to_cairo( mol, "%d.pdf" % cid, format="pdf") c.mol_to_cairo( mol, "%d.svg" % cid, format="svg") print time.time()-t