[Rdkit-discuss] Notes from the 2013 UGM
Hi, Looks like I'm never going to have time to do a really thorough write up of the UGM. In the interests of getting something out there, I guess I will do something short. From my point of view, the UGM was a great success. George did a great job of getting everything organized, and everything went very smoothly. We had an interesting set of talks, some good questions and discussions during the talks, and a couple of very nice social activities at the pub. The slides and ipython notebooks for many of the talks are available in github: https://github.com/rdkit/UGM_2013 A few things to note from the talks: 1) The code for PDB handling, MMFF94, and Open3DAlign is now all on the trunk. It will be in the upcoming release. 2) Jameed updated the MMPA code in Contrib; the new version is definitely worth checking out, as is Jameed's tutorial on how to use it (part of the materials linked to above). 3) Jameed (and his employer) also contributed an implementation of the Fraggle similarity algorithm described in his talk. The command line tools are now in Contrib and the main similarity code is in $RDBASE/rdkit/Chem/Fraggle. This will be in the upcoming release. The roundtable produced a long list of ideas for future features/changes. Some of these are already done, the rest will land in github as I manage to find time. We also had a discussion about the frequency of RDKit releases. It seems that the quarterly release cycle creates extra work for the community as well as me, so we're going to switch to doing releases every six months. If a critical bug is found (and fixed!) I'll do a patch release, but new features and improvements will only be released twice a year. Anyone who wants to stay on the bleeding edge can, of course, track the version of the code in github. That doesn't get checked in without passing tests on at least one platform. If this slower release cycle ends up creating problems, we can always go back to three or four times a year. Many many thanks to everyone for participating; in particular everyone who did a presentation or tutorial and George for the organization. I'm already looking forward to next year! -greg -- October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60135991iu=/4140/ostg.clktrk___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] (no subject)
Dear Greg, thanks for your answer. This morning I have freshly compiled the whole package (rdkit + cartridge) and now it works! I can not say what has caused the error in the first place, please excuse me for bothering all of you. Thanks a lot for all your help and this great package! I could literally not do my work without it! For other Arch Linux users I would like to mention that I have downgraded bison from version 3.0 to 2.7 (bison27 from AUR) and also have downgraded postgresql and postgresql-libs from 9.3.1-3 to 9.2.4-2, since the rdkit cartridge of RDKit_2013_06_1.tgz won't compile against Postgresql 9.3.x because of the removal of the typedef for int4 in Postgresql 9.3.x (http://www.postgresql.org/docs/9.3/static/release-9-3.html). Kind regards, Axel Gesendet: Dienstag, 22. Oktober 2013 um 02:03 Uhr Von: Greg Landrum greg.land...@gmail.com An: chemis...@gmx.de Cc: RDKit Discuss rdkit-discuss@lists.sourceforge.net Betreff: Re: [Rdkit-discuss] (no subject) Hi Axel, On Mon, Oct 21, 2013 at 4:58 PM, chemis...@gmx.de wrote: I am a medicinal chemist and am using RDKit and the Postgresql cartridge with much success in a small startup project as the backbone for the chemical / biological database and for cheminformatics (Lipinski and such, substructure and similarity searches, ...). Welcome. Thanks for letting us know about your use of the RDKit! I have just upgraded from RDKit_2013_03_2.tgz to RDKit_2013_06_1.tgz on Arch Linux (but using bison 2.7) and as far as I can tell, the upgrade was ok, rdkit is working fine in IPython. But in postgresql, I now get this error: psql (9.2.4) db=# select cpd_no, mol_to_smiles(mol) as smiles, lab_code from chem_cpd, chem_batch where cpd_pk = 150 and cpd_pk = cpd_fk; ERROR: could not load library /usr/lib/postgresql/rdkit.so: /usr/lib/postgresql/rdkit.so: undefined symbol: palloc db=# I have rebuilt the cartridge of the new version, of course. Do you have any ideas what might cause this error ? This is a strange one. To diagnose it I am going to need a bit more info. Please go to the $RDBASE/Code/PgSQL/rdkit directory, remove the file rdkit.so, and then send the output of these three commands: make make install make installcheck the first will show which libraries are being linked into the extension file, the second where the extension file is being copied to, and the third will confirm that the extension works on its own. If those commands complete without error, please run this to display which extensions are connected: psql -c select * from pg_available_extension_versions where name ='rdkit' chembl_16 replace chembl_16 with whatever your database name is, based on the above it looks like it may be db. Best, -greg -- October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60135991iu=/4140/ostg.clktrk ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] I knew I was forgetting something: the RDKit blog
I just realized that I have not yet posted anything to let people know of the existence of the RDKit blog: http://rdkit.blogspot.ch/ I'm planning on using that space to document the results of small experiments with the RDKit. The current content is pretty representative of what you can expect. Whenever possible, I will do these using the IPython notebook and also make the notebook (and associated data) available through github here: https://github.com/greglandrum/rdkit_blog I'm going to try to do a post a week. I won't be announcing posts here, but there is a feed (http://rdkit.blogspot.com/feeds/posts/default) and I will also post to google+. -greg p.s. yay! made it all the way through without the It's likely to be pretty technical and light on text, so it may be boring. disclaimer. p.p.s. whoops. -- October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60135991iu=/4140/ostg.clktrk___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Problems homebrewing RDKit
Hi Greg, I would do, but the directory doesn't exist, strangely… Cheers, Nath From: greg landrum greg.land...@gmail.commailto:greg.land...@gmail.com Date: Monday, 21 October 2013 20:09 To: Nathan Brown nathan.br...@icr.ac.ukmailto:nathan.br...@icr.ac.uk Cc: rdkit-discuss@lists.sourceforge.netmailto:rdkit-discuss@lists.sourceforge.net rdkit-discuss@lists.sourceforge.netmailto:rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Problems homebrewing RDKit Nath, Can you please send a copy of the output and error logs that are mentioned below? -greg On 21 Oct 2013, at 18:07, Nathan Brown nathan.br...@icr.ac.ukmailto:nathan.br...@icr.ac.uk wrote: Hi All, I'm having some trouble installing RDKit using Eddie's brew on my new MacBook Pro. I've attached the reported errors below. Has anyone seen these before or have any idea how complete the installation? Cheers, Nath 104876CTHLT:Library nbrown$ brew doctor Your system is ready to brew. 104876CTHLT:Library nbrown$ brew install --HEAD rdkit == Cloning https://github.com/rdkit/rdkit.git Updating /Library/Caches/Homebrew/rdkit--git == cmake -DCMAKE_INSTALL_PREFIX='/usr/local/Cellar/rdkit/HEAD' -DCMAKE_BUILD_TYPE=None -DCMAKE_FIND_FRAMEWORK=LAST -Wno-dev -DRDK_INSTALL_INTREE=OFF -DRDK_INSTALL_STATIC_LIBS=OFF -DPYTHON_LIBRARY='/Syste used as include directory in directory /tmp/rdkit-oc3C/Code/ChemicalFeatures/Wrap -- Configuring incomplete, errors occurred! See also /tmp/rdkit-oc3C/CMakeFiles/CMakeOutput.log. See also /tmp/rdkit-oc3C/CMakeFiles/CMakeError.log. READ THIS: https://github.com/mxcl/homebrew/wiki/troubleshooting The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network. -- October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60135031iu=/4140/ostg.clktrk ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.netmailto:Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network.-- October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60135991iu=/4140/ostg.clktrk___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Chemistry 101 question...
Hi JP, Nik, Greg, RDKitters The question about the lipophilicity (or otherwise) of nitro groups was interesting to me... I came from a CNS background, where there was, of course, a stricter requirement for molecules to be suitably lipophilic to cross the blood-brain barrier. My recollection was that the observed lipophilicity of nitro groups was dependent on their local environments (ie electron rich / +m gave more polar character, and electron poor / -m gave more polar character)... But rather than rely on my hazy recollections, I decided to have a quick look back at some historical reverse-phase analytical LC data. What I did was took all retention times (in mins) under one well-used gradient method, and generated the matched-molecular pairs using George's KNIME node. I was then only interested in *[H] [*][N+](=O)[O-] transformations, so filtered-down to just those changes involving 5 atoms in the transformation (because this was quicker than chemically searching!). I then grouped across the examples of transformations to give some average changes in retention time, plus n, range, sd: Transformation Mean RT change (min) RT range (min) SD n *[H][*]CCC 2.5 3.3 0.999 28 *[H][*]C(C)C 2.19 5.47 1.09 37 *[H][*]CCCl 1.91 1.5 1.06 2 *[H][*]C(F)F 1.22 1.36 0.748 3 *[H][*]C1CC1 1.18 1.04 0.436 4 *[H][*]N(C)C 1.08 1.21 0.472 6 *[H][*]CSC 0.67 0 0 1 *[H][*]OCC 0.479 4.67 1.17 15 *[H][*][N+](=O)[O-] 0.169 2.82 0.645 35 *[H][*]NCC 0.0625 0.045 0.0318 2 *[H][*]CCO 0.06 0.04 0.0283 2 *[H][*]COC -0.001 2.46 0.62 14 *[H][*]CC=C -0.357 0 0 1 *[H][*]C(C)=O -0.397 1.21 0.696 3 *[H][*]C(=O)O -0.848 4.3 2.17 3 *[H][*]CC#N -1.3 2.35 1.66 2 *[H][*]C(N)=O -2.72 0 0 1 *[H][*]CCN -2.77 0 0 1 So on average over the 35 examples of H -- NO2 the change made the molecules slightly more lipophilic (or, at least, they were retained slightly longer on a C18 column). I expect there is much more data-digging that could be done - particularly with larger data sets, and (maybe) with proper logP / logD measurements; but for now I am going to stick to thinking NO2 groups can be lipophilic additions(!) Cheers James __ PLEASE READ: This email is confidential and may be privileged. It is intended for the named addressee(s) only and access to it by anyone else is unauthorised. If you are not an addressee, any disclosure or copying of the contents of this email or any action taken (or not taken) in reliance on it is unauthorised and may be unlawful. If you have received this email in error, please notify the sender or postmas...@vernalis.com. Email is not a secure method of communication and the Company cannot accept responsibility for the accuracy or completeness of this message or any attachment(s). Please check this email for virus infection for which the Company accepts no responsibility. If verification of this email is sought then please request a hard copy. Unless otherwise stated, any views or opinions presented are solely those of the author and do not represent those of the Company. The Vernalis Group of Companies 100 Berkshire Place Wharfedale Road Winnersh, Berkshire RG41 5RD, England Tel: +44 (0)118 938 To access trading company registration and address details, please go to the Vernalis website at www.vernalis.com and click on the Company address and registration details link at the bottom of the page.. __-- October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60135991iu=/4140/ostg.clktrk___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Chemistry 101 question...
Hi James, Interesting. I wonder if this is also dependent on the transport phase that was used. Do you have any info on that? Was it a typical 10% MeOH or more something with dichlormethane? Cheers Nik From: James Davidson j.david...@vernalis.commailto:j.david...@vernalis.com Date: Tuesday, October 22, 2013 1:13 PM To: rdkit-discuss@lists.sourceforge.netmailto:rdkit-discuss@lists.sourceforge.net rdkit-discuss@lists.sourceforge.netmailto:rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Chemistry 101 question... Hi JP, Nik, Greg, RDKitters The question about the lipophilicity (or otherwise) of nitro groups was interesting to me… I came from a CNS background, where there was, of course, a stricter requirement for molecules to be suitably lipophilic to cross the blood-brain barrier. My recollection was that the observed lipophilicity of nitro groups was dependent on their local environments (ie electron rich / +m gave more polar character, and electron poor / -m gave more polar character)… But rather than rely on my hazy recollections, I decided to have a quick look back at some historical reverse-phase analytical LC data. What I did was took all retention times (in mins) under one well-used gradient method, and generated the matched-molecular pairs using George’s KNIME node. I was then only interested in *[H] [*][N+](=O)[O-] transformations, so filtered-down to just those changes involving 5 atoms in the transformation (because this was quicker than chemically searching!). I then grouped across the examples of transformations to give some average changes in retention time, plus n, range, sd: Transformation Mean RT change (min) RT range (min) SD n *[H][*]CCC 2.5 3.3 0.999 28 *[H][*]C(C)C 2.19 5.47 1.09 37 *[H][*]CCCl 1.91 1.5 1.06 2 *[H][*]C(F)F 1.22 1.36 0.748 3 *[H][*]C1CC1 1.18 1.04 0.436 4 *[H][*]N(C)C 1.08 1.21 0.472 6 *[H][*]CSC 0.67 0 0 1 *[H][*]OCC 0.479 4.67 1.17 15 *[H][*][N+](=O)[O-] 0.169 2.82 0.645 35 *[H][*]NCC 0.0625 0.045 0.0318 2 *[H][*]CCO 0.06 0.04 0.0283 2 *[H][*]COC -0.001 2.46 0.62 14 *[H][*]CC=C -0.357 0 0 1 *[H][*]C(C)=O -0.397 1.21 0.696 3 *[H][*]C(=O)O -0.848 4.3 2.17 3 *[H][*]CC#N -1.3 2.35 1.66 2 *[H][*]C(N)=O -2.72 0 0 1 *[H][*]CCN -2.77 0 0 1 So on average over the 35 examples of H -- NO2 the change made the molecules slightly more lipophilic (or, at least, they were retained slightly longer on a C18 column). I expect there is much more data-digging that could be done – particularly with larger data sets, and (maybe) with proper logP / logD measurements; but for now I am going to stick to thinking NO2 groups can be lipophilic additions(!) Cheers James __ PLEASE READ: This email is confidential and may be privileged. It is intended for the named addressee(s) only and access to it by anyone else is unauthorised. If you are not an addressee, any disclosure or copying of the contents of this email or any action taken (or not taken) in reliance on it is unauthorised and may be unlawful. If you have received this email in error, please notify the sender or postmas...@vernalis.commailto:postmas...@vernalis.com. Email is not a secure method of communication and the Company cannot accept responsibility for the accuracy or completeness of this message or any attachment(s). Please check this email for virus infection for which the Company accepts no responsibility. If verification of this email is sought then please request a hard copy. Unless otherwise stated, any views or opinions presented are solely those of the author and do not represent those of the Company. The Vernalis Group of Companies 100 Berkshire Place Wharfedale Road Winnersh, Berkshire RG41 5RD, England Tel: +44 (0)118 938 To access trading company registration and address details, please go to the Vernalis website at www.vernalis.com and click on the Company address and registration details link at the bottom of the page.. __ -- October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60135991iu=/4140/ostg.clktrk___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] bug in rdMolTransforms.SetDihedralDeg?
Hello, I am trying to use the new functionality for manipulation of
dihedral angles in a function similar to OpenBabel's obrotate tool.
But it doesn't work: I get a ValueError exception. Here is an example
that replicates the error:
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem import rdMolTransforms
mol=Chem.MolFromSmiles('c2ccsc2c1sccc1')#2,2'-bithiophene
mol=Chem.AddHs(mol)
AllChem.EmbedMolecule(mol)
sp=Chem.MolFromSmarts(c2([H])ccsc2c1sccc1)
atoms=(5,6,7,8)
newangle=180.0
maplist = mol.GetSubstructMatches(sp)
if (len(maplist)0):
for match in maplist :
a=[]
for i in range (0,4) :
a.append(match[atoms[i]])
angle=rdMolTransforms.GetDihedralDeg(mol.GetConformer(), a[0],
a[1], a[2], a[3])
print(angle between atoms {}.format(a)+ is
{}.format(angle))
print(trying to set to the same angle)
rdMolTransforms.SetDihedralDeg(mol.GetConformer(), a[0], a[1],
a[2], a[3], angle) #if you comment this line out
print(trying to set to another angle)
rdMolTransforms.SetDihedralDeg(mol.GetConformer(), a[0], a[1],
a[2], a[3], newangle) #this one will crash as well
angle=rdMolTransforms.GetDihedralDeg(mol.GetConformer(), a[0],
a[1], a[2], a[3])
print(angle between atoms {}.format(a)+ is
{}.format(angle))
Best wishes,
Michal Krompiec
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Re: [Rdkit-discuss] bug in rdMolTransforms.SetDihedralDeg?
Dear Michal,
I have the impression that you wanted to select atoms 5,6,7,8, which do
indicate the bond between the two rings, but the RDKit counts atoms
starting from 0, so the tuple
atoms=(5,6,7,8)
should probably read
atoms=(4,5,6,7)
and this actually works; instead, the first tuple indicates a bond
inside a ring.
I hope that I understood the problem correctly; if this is not the case
please let me know.
Kind regards,
Paolo
On 10/22/2013 02:42 PM, Michal Krompiec wrote:
Hello, I am trying to use the new functionality for manipulation of
dihedral angles in a function similar to OpenBabel's obrotate tool.
But it doesn't work: I get a ValueError exception. Here is an example
that replicates the error:
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem import rdMolTransforms
mol=Chem.MolFromSmiles('c2ccsc2c1sccc1')#2,2'-bithiophene
mol=Chem.AddHs(mol)
AllChem.EmbedMolecule(mol)
sp=Chem.MolFromSmarts(c2([H])ccsc2c1sccc1)
atoms=(5,6,7,8)
newangle=180.0
maplist = mol.GetSubstructMatches(sp)
if (len(maplist)0):
for match in maplist :
a=[]
for i in range (0,4) :
a.append(match[atoms[i]])
angle=rdMolTransforms.GetDihedralDeg(mol.GetConformer(), a[0],
a[1], a[2], a[3])
print(angle between atoms {}.format(a)+ is
{}.format(angle))
print(trying to set to the same angle)
rdMolTransforms.SetDihedralDeg(mol.GetConformer(), a[0], a[1],
a[2], a[3], angle) #if you comment this line out
print(trying to set to another angle)
rdMolTransforms.SetDihedralDeg(mol.GetConformer(), a[0], a[1],
a[2], a[3], newangle) #this one will crash as well
angle=rdMolTransforms.GetDihedralDeg(mol.GetConformer(), a[0],
a[1], a[2], a[3])
print(angle between atoms {}.format(a)+ is
{}.format(angle))
Best wishes,
Michal Krompiec
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--
==
Paolo Tosco, Ph.D.
Department of Drug Science and Technology
Via Pietro Giuria, 9 - 10125 Torino (Italy)
Tel: +39 011 670 7680 | Mob: +39 348 5537206
Fax: +39 011 670 7687 | E-mail: paolo.to...@unito.it
http://open3dqsar.org | http://open3dalign.org
==
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Re: [Rdkit-discuss] Chemistry 101 question...
Hi Nik, Nik wrote: Interesting. I wonder if this is also dependent on the transport phase that was used. Do you have any info on that? Was it a typical 10% MeOH or more something with dichlormethane? I dug-out the conditions: LC retention time Method A refers to elution of a sample through an XTERRA RP18 (50 mm x 4.6 mm) 5 µm column under gradient conditions. The initial eluent comprises 50% Methanol (pump-A) and 50% of a 10 mM aqueous ammonium acetate solution containing 5% IPA (pump-B) at a flow rate of 2 mL/min. After 1 min, a gradient is run over 5 min to an end point of 80% pump-A and 20% pump-B, which is isocratically maintained for a further 3 min. UV peak detection is generally carried out at a wavelength of 220 nm. I should also say that, in my experience, even under normal-phase conditions (ie silica column and organic eluent) nitro-aromatics tend to behave 'greasily'. Who in big pharma wants to mine some nitration reaction data to pull out TLC plate Rf data (normal phase) + LC retention (reverse phase)? I think your DB may be bigger than ours! : ) Cheers James __ PLEASE READ: This email is confidential and may be privileged. It is intended for the named addressee(s) only and access to it by anyone else is unauthorised. If you are not an addressee, any disclosure or copying of the contents of this email or any action taken (or not taken) in reliance on it is unauthorised and may be unlawful. If you have received this email in error, please notify the sender or postmas...@vernalis.com. Email is not a secure method of communication and the Company cannot accept responsibility for the accuracy or completeness of this message or any attachment(s). Please check this email for virus infection for which the Company accepts no responsibility. If verification of this email is sought then please request a hard copy. Unless otherwise stated, any views or opinions presented are solely those of the author and do not represent those of the Company. The Vernalis Group of Companies 100 Berkshire Place Wharfedale Road Winnersh, Berkshire RG41 5RD, England Tel: +44 (0)118 938 To access trading company registration and address details, please go to the Vernalis website at www.vernalis.com and click on the Company address and registration details link at the bottom of the page.. __ -- October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60135991iu=/4140/ostg.clktrk ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
