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From: | Vágó István |
Subject: | [Bkchem-user] OASA cannot depict multifragment molecules |
Date: | Tue, 10 Mar 2009 12:01:39 +0100 |
Hello,
I have problem depicting mulifragment mol files with OASA cairo_out. It breaks with AssertionError.
Is it a limitation of OASA, or I do something wrong? Here is the traceback I got:
Traceback (most recent call last):
File "tetttt.py", line 22, in ?
cairo_out.mol_to_cairo( mol, "mol.png", format="png",show_hydrogens_on_hetero=True,line_width=1,font_size=8,bond_width=3)
File "/home/zope/lib/python2.4/site-packages/oasa/cairo_out.py", line 785, in mol_to_cairo
c.mol_to_cairo( mol, filename, format=format)
File "/home/zope/lib/python2.4/site-packages/oasa/cairo_out.py", line 257, in mol_to_cairo
return self.mols_to_cairo( [mol], filename, format=format)
File "/home/zope/lib/python2.4/site-packages/oasa/cairo_out.py", line 222, in mols_to_cairo
[self.draw_mol( mol) for mol in mols]
File "/home/zope/lib/python2.4/site-packages/oasa/cairo_out.py", line 162, in draw_mol
self._draw_edge( e)
File "/home/zope/lib/python2.4/site-packages/oasa/cairo_out.py", line 387, in _draw_edge
for ring in self.molecule.get_smallest_independent_cycles():
File "/home/zope/lib/python2.4/site-packages/oasa/graph/graph.py", line 373, in get_smallest_independent_cycles
return map( self.edge_subgraph_to_vertex_subgraph, self.get_smallest_independent_cycles_e())
File "/home/zope/lib/python2.4/site-packages/oasa/graph/graph.py", line 472, in get_smallest_independent_cycles_e
assert self.is_connected()
AssertionError
And one molfile:
-ISIS- 03090914072D
19 18 0 0 0 0 0 0 0 0999 V2000
4.5792 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5792 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0032 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0032 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0057 -2.0333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
6.0057 -2.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7201 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4346 -2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2417 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5272 0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2417 -1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5272 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5272 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 -2.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2417 -2.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 9 1 0 0 0 0
1 6 1 0 0 0 0
8 10 1 0 0 0 0
2 3 2 0 0 0 0
10 11 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
12 13 2 0 0 0 0
5 6 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
3 7 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
7 8 1 0 0 0 0
17 18 2 0 0 0 0
1 2 1 0 0 0 0
17 19 1 0 0 0 0
M END
UI: Stripping salts with openbabel solves the issue, but it would be more elegant to do it without stripping.
Istvan
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