Dear all,
I am trying to re-compile the RDKit on a new Windows machine, and I am hitting
a problem when compiling the libSmilesParse library (and two others). The
unistd.h library cannot be found.
I compiled the RDKit successfully on Windows before, but it was an older
release. Does
Hi all,
I wonder if someone would so kind as to explain very briefly the concept of
Bookmarks in the ROMol class. I am hoping this is something I can use to
identify the location of substructure after a SubstructMatch, but maybe I'm
completely off piste!
Many thanks,
George.
Hi Greg,
That sounds pretty straightforward - thanks a lot for that.
If I wanted to bookmark atoms that match a particular substructure, how would I
go about it? SubstructMatch returns the number of matches for a given
substructure, but how can I extract information about the location
: [Rdkit-discuss] GUI
To: oakm...@hotmail.com
CC: rdkit-discuss@lists.sourceforge.net
Dear all,
On Tue, May 19, 2009 at 5:25 PM, George Oakman oakm...@hotmail.com wrote:
I was wondering if there is a GUI part of the RDKit. From the various
documents it looks like there is, but I don't
Dear all,
I was wondering if there is a GUI part of the RDKit. From the various documents
it looks like there is, but I don't seem to be able to find it within the Code
folder. Is this a commercial component or under a different licensing scheme?
Many thanks,
George.
...@gmail.com
To: oakm...@hotmail.com
CC: rdkit-discuss@lists.sourceforge.net
On Thu, Mar 26, 2009 at 6:28 PM, George Oakman oakm...@hotmail.com wrote:
Hi Greg,
Thanks.
Do you know which version is required?
As long as it's compatible with your c++ compiler, I don't think it
should make
George,
On Fri, Mar 27, 2009 at 6:52 PM, George Oakman oakm...@hotmail.com wrote:
Thanks. I guess the easiest would be to upgrade my Red Hat distribution,
which would come with a more recent gcc and BLAS library. Unfortunately I
can't do that as it is my current 'minimum requirement
,
Igor
On Fri, 2009-03-27 at 17:52 +, George Oakman wrote:
Hi,
Thanks. I guess the easiest would be to upgrade my Red Hat
distribution, which would come with a more recent gcc and BLAS
library. Unfortunately I can't do that as it is my current 'minimum
requirement' build
Hi all,
I decided to take a vacation from Windows for a while and I'm trying to install
the RDKit on a Linux platform (Red Hat).
I'm hitting a problem trying to complie libGraphMol.so
This is the error coming out of bjam:
/usr/bin/ld: skipping incompatible
, 2009 at 11:40 AM, George Oakman oakm...@hotmail.com wrote:
I've been given this SMILES for Estriol:
o...@h]2([...@]3([...@h]([C@@H]4[C@@H](CC3)c3c(CC4)cc(O)cc3)C[C@@H]2O)C)[H]1
When I run it through SmilesToMol, an exception is raised.
Example code:
void testFunction(){
ROMol
*mol
I've been given this SMILES for Estriol:
o...@h]2([...@]3([...@h]([C@@H]4[C@@H](CC3)c3c(CC4)cc(O)cc3)C[C@@H]2O)C)[H]1
When I run it through SmilesToMol, an exception is raised.
Example code:
void testFunction(){
ROMol
] Developing on Visual C++
From: greg.land...@gmail.com
To: oakm...@hotmail.com
CC: rdkit-discuss@lists.sourceforge.net
George,
On Sat, Feb 21, 2009 at 10:17 AM, George Oakman oakm...@hotmail.com wrote:
Thanks for looking into that. Yes, my piece of code is so simple that it
must
, 20 Feb 2009 12:07:17 -0500
George,
I compiled your example with gcc, everything works fine there.
Igor
On Fri, 2009-02-20 at 16:25 +, George Oakman wrote:
Hi all,
I am trying to write a piece of C++ code with the RDKit C++ library
(I'm using Visual C++ Express edition
Hi all,
I am trying to write a piece of C++ code with the RDKit C++ library (I'm using
Visual C++ Express edition as the development environment).
Thank you very much for the GettingStarted example in C++, that works fine. I
can compile the GettingStarted example using bjam very well,
Hi,
Thank you all very much for all the detailed information, the link to the Dr.
Dobb's article might become very useful.
Does someone know if I can assume that the canonical SMILES of RDKit are the
same as the Open Babel ones?
Am I doing something wrong in responding to the
Hi all,
I am very new to the RDKit and am in the process of running a few test to
understand how things are working.
One of the first example I have been playing with is the canonical SMILES for
Aspirin. This is the piece of code I put together:
RWMol *mol=new RWMol();
//Atoms for
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