Dear Matt,
On Thu, Feb 27, 2014 at 8:09 PM, Matthew Lardy mla...@gmail.com wrote:
I've noticed that I am unable to reorder SD tags in RDKit. It appears
that no matter what I try, they get reordered in alphabetical order. Is
anyone else experiencing this behaviour?
Here's the default behavior, which is what you describe:
In [1]: from rdkit import Chem
In [2]: from StringIO import StringIO
In [3]: m1 = Chem.MolFromSmiles('C')
In [4]: m1.SetProp('CProp','c')
In [5]: m1.SetProp('BProp','b')
In [6]: m1.SetProp('AProp','a')
In [7]: sio=StringIO()
In [8]: w = Chem.SDWriter(sio)
In [9]: w.write(m1)
In [10]: w.flush()
In [11]: print sio.getvalue()
RDKit
1 0 0 0 0 0 0 0 0 0999 V2000
0.0.0. C 0 0 0 0 0 0 0 0 0 0 0 0
M END
AProp (1)
a
BProp (1)
b
CProp (1)
c
You can, however provide a list of property names to be written out. If you
do this, your order will be obeyed:
In [17]: sio=StringIO()
In [18]: w = Chem.SDWriter(sio)
In [19]: w.SetProps(('BProp','CProp','AProp'))
In [20]: w.write(m1)
In [21]: w.flush()
In [22]: print sio.getvalue()
RDKit
1 0 0 0 0 0 0 0 0 0999 V2000
0.0.0. C 0 0 0 0 0 0 0 0 0 0 0 0
M END
BProp (1)
b
CProp (1)
c
AProp (1)
a
I hope this helps,
-greg
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