Thank you very much
Regards,
Evgueni
On 2 July 2010 07:11, Greg Landrum wrote:
> Hi Evgueni,
>
> On Fri, Jul 2, 2010 at 8:06 AM, Evgueni Kolossov
> wrote:
> >
> > Thank you very much. I understood I need to rebuild again to have all
> > libraries in one place or copy them manually?
>
> If you
Dear all,
I'm really excited to announce the most recent contribution from
Novartis to the RDKit: a cartridge for similarity searching in
PostgeSQL. The cartridge supports Tanimoto and Dice similarity for
both bitmap and count-vector fingerprints and currently supports
RDKit, layered, morgan (ECFP
That's wonderful news. Congratulations and thank you and your
colleagues for all this work.
Regards,
Riccardo
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Dear all,
I think the RDKit is now in a reasonable state to consider creating
packages for linux distributions (at least for ubuntu/debian and
fedora). Unfortunately this isn't a process I know anything about.
Do any of you have experience of this? Would you be willing to either
do the packaging
On Fri, Jul 2, 2010 at 10:31 AM, Greg Landrum wrote:
> Do any of you have experience of this?
I'm a Fedora package maintainer so I guess I can have a look at it.
--
Gianluca Sforna
http://morefedora.blogspot.com
http://www.linkedin.com/in/gianlucasforna
---
On Fri, Jul 2, 2010 at 10:47 AM, Gianluca Sforna wrote:
> On Fri, Jul 2, 2010 at 10:31 AM, Greg Landrum wrote:
>> Do any of you have experience of this?
>
> I'm a Fedora package maintainer so I guess I can have a look at it.
Thanks! That would be very cool. Let me know if there's any
information
That's great news indeed Greg!
I want to migrate from MySQL to PostgreSQL once version 9.0 is
released and the rdkit cartridge will be very useful for my future
work. SMARTS support would be great as well. Do you intend on adding
things like MACCS keys and SMIRKS for transformations/reactions in t
Hi Adrian,
On Fri, Jul 2, 2010 at 11:24 AM, Adrian Schreyer wrote:
> That's great news indeed Greg!
Thanks.
> I want to migrate from MySQL to PostgreSQL once version 9.0 is
> released and the rdkit cartridge will be very useful for my future
> work.
yeah, I'm looking forward to v9.0. I'm not s
Dear All,
I am trying to work out the best way to accomplish some tasks involving
RDKit, using PyMOL as an interface, and would appreciate some help. I
would like to be able to start from a PDB file of a ligand-bound crystal
structure loaded in PyMOL and be able to 'virtually' build some
analogu
Dear James,
On Fri, Jul 2, 2010 at 3:05 PM, James Davidson wrote:
> Dear All,
>
> I am trying to work out the best way to accomplish some tasks involving
> RDKit, using PyMOL as an interface, and would appreciate some help. I would
> like to be able to start from a PDB file of a ligand-bound cry
Dear Greg,
Thanks for your very rapid response - 'AllChem.ConstrainedEmbed' was
just what I was looking for!
Kind regards
James
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I just wanted to quickly update the List on how I've got on with this,
in case it is of use / interest to others. I followed Greg's advice and
did the following:
1. Exported molfile from PyMOL
2. Read into RDKit
3. Read in an SDF of already-constructed molecules based on the core
(could have
Dear James,
Thanks for sending along the information about how you did the pymol
steps; I'm sure it will be useful to others. Tighter RDKit-PyMol
integration is definitely a good thing.
Best Regards,
-greg
On Fri, Jul 2, 2010 at 8:09 PM, James Davidson wrote:
> I just wanted to quickly update t
On Wed, Jun 30, 2010 at 10:27 PM, Thomas Heller wrote:
>
> If it isn't too much work for you I would very much appreciate a python 2.5
> windows binary.
I'll do a python 2.5 build next week. I have to remember how to set
the environment up to use an alternate python compiler. :-)
-greg
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