Actually, you want to send your loving thoughts to MDL (now: Biovia).
They defined the SDF format :-).
Cheers
-- Jan
On 2015-04-29 13:26, Nicholas Firth wrote:
Ahh ok… Interesting way to format a file! Got to love ChemAxon...
Best,
Nick
*Nicholas C. Firth*| PhD Student | Cancer Therapeutics
The Institute of Cancer Research | 15 Cotswold Road | Belmont | Sutton
| Surrey | SM2 5NG
*T* 020 8722 4033 |*E*nicholas.fi...@icr.ac.uk
<mailto:nicholas.fi...@icr.ac.uk>|*W*www.icr.ac.uk
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*Making the discoveries that defeat cancer*
On 29 Apr 2015, at 12:23, Paolo Tosco <paolo.to...@unito.it
<mailto:paolo.to...@unito.it>> wrote:
Hi Nick,
newlines in data properties are fine, but they should not include
blank lines (i.e., multiple newlines).
For example, in:
> <my_property1>
1
2
3
4
> <my_property2>
1234
> <my_property3>
5678
my_property1 will be truncated to just "1". Based on the
specifications, if you want to include a blank line, it should
actually be either a " " or a "\t", rather than being completely blank.
Cheers,
Paolo
On 04/29/15 12:16, Nicholas Firth wrote:
I use SD files with new lines in the properties quite frequently
(inherited from Pipeline Pilot's merge function) and I've never had a
problem reading them. I've attached an SD file that works fine for me.
In [2]: suppl = Chem.SDMolSupplier('/Volumes/nfirth/tempf.sdf')
In [3]: m = suppl[0]
In [4]: t = m.GetProp('genNum')
In [5]: print t
1
2
3
4
In [6]: print t.split('\n')
['1', '2', '3', '4']
So I guess the problem is in the writer?
Best,
Nick
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