This SD file is then used as an input for another program, that program is
having problems reading the sequence numbers.
Thanks,
MAK
On Fri, Dec 16, 2016 at 10:43 PM, Greg Landrum
wrote:
> It's easy enough to make this an option, but given that it is part of the
> SDF
It's easy enough to make this an option, but given that it is part of the SDF
spec (as Andrew has pointed out) the only reason I can think of to do so would
be because it causes problems for some other piece of (likely commonly used)
software.
Are the sequence numbers causing a problem for you?
On Wed, Mar 30, 2016 at 2:47 PM, Tim Dudgeon wrote:
> And there's no other way to generate a SDF from Java?
> e.g. can each ROMol be converted to text in SD format and then that text
> written to the Java OutputStream?
>
There's no way to do it in a single step.
You can
And there's no other way to generate a SDF from Java?
e.g. can each ROMol be converted to text in SD format and then that text
written to the Java OutputStream?
Tim
On 30/03/2016 13:31, Greg Landrum wrote:
Hi Tim,
That constructor is expecting a C++ stream pointer. The takeOwnership
flag
Hi Tim,
That constructor is expecting a C++ stream pointer. The takeOwnership flag
tells it to take assume ownership of the pointer (i.e. to free up the
memory being used by the stream when the SDWriter itself is free'd). I am
guessing that this will not be useable from Java (and should probably
Hi Michal,
On Mon, Jan 6, 2014 at 3:30 PM, Michal Krompiec
michal.kromp...@gmail.comwrote:
Hello Greg,
Chem.MolToSmiles(Chem.MolFromSmiles('O=C1NC=CC1=C1C=C(-c2nccc2)NC1=O'))
[14:25:55] Can't kekulize mol
The problem is, once again, in the pyrrole:
In [2]:
Dear Greg,
It seems that all examples I found are in fact incorrect (due to an
error during conversion of SDF produced by ISIS Draw with OpenBabel)
and contain this bit:
c1(sc(c2c1nsn2)) which was meant to be: c1scc2N=S=Nc12.
By the way, ChemSketch understands c1(sc(c2c1nsn2)) as N1SNc2cscc12.
So
Hi Michal,
On Thu, Dec 5, 2013 at 11:52 AM, Michal Krompiec
michal.kromp...@gmail.comwrote:
Hello,
Is it possible to suppress kekulization by SDWriter? I get the
following error on a call to SDWriter.write:
ValueError: Sanitization error: Can't kekulize mol
But some molecules can't be
Cedric MORETTI wrote:
Hello all,
I have I little problem with RDKIT( I hope :D)
My program don’t arrive to close the SDwriter whereas I put the
command “writer.close()” and Chem.SDWriter.close() in the end of programm
I just let the part of the code that is import for understand the
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] 'SDWriter' object has no attribute 'close
Cedric MORETTI wrote:
Hello all,
I have I little problem with RDKIT( I hope :D)
My program don't arrive to close the SDwriter whereas I put the
command writer.close
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