Thanks -- as usual very clear.
A further question - which I know we have been through before but which I
cannot find the answer to:
What are the indices (e.g. (5) below) after the properties when I write an
sdf file? is there a way to omit them?
<...snip...>
> <PUBCHEM_EXT_DATASOURCE_REGID> (5)
MolPort-006-000-004
> <PUBCHEM_EXT_DATASOURCE_URL> (5)
http://www.molport.com
<...snip...>
-
Jean-Paul Ebejer
Early Stage Researcher
On 26 January 2012 10:36, Greg Landrum <[email protected]> wrote:
> On Thu, Jan 26, 2012 at 5:16 AM, JP <[email protected]> wrote:
> > This begs a couple of more questions...
> >
> > - Are the flushes required when writing to a non compressed/zipped file?
>
> they should not be (I have fixed a bug or two in this area in the
> past). Having said that: it certainly never hurts to call flush.
>
> > - Should the call to the flush method be mentioned in, say,
> > http://www.rdkit.org/docs/api/rdkit.Chem.rdmolfiles.SDWriter-class.html
>
> the method is described. What I think you're asking is whether or not
> it should be part of the documentation about how to use the class.
> There: I don't think so. The idea is that the flush() method should
> not be necessary.
>
> > - Is it sensible to have a .close() method in SDWriter which does both
> for
> > you?
>
> I think there is one:
>
> http://www.rdkit.org/docs/api/rdkit.Chem.rdmolfiles.SDWriter-class.html#close
>
> > - Does
> > the
> http://www.rdkit.org/Python_Docs/rdkit.Chem.rdmolfiles.SDMolSupplier-class.html
> page
> > need a gzip example like the writer one?
>
> I don't think so, that class doesn't support the gzip reads; you have
> to use a ForwardSDMolSupplier to use gzips, and that class
> documentation does have an example.
>
> -greg
>
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