eers,
Paul
____
Paul Czodrowski, PhD
Global Research & Development | Discovery Technologies
Merck
Merck KGaA | Frankfurter Str. 250 | Postcode: A019/001 | 64293 Darmstadt |
Germany
Phone: +49 6151 72 3218
E-mail: paul.czodrow...@merckgroup.com<ma
Susan, great news, looking forward to this project, enjoy GSoC! Paul
Von: Susan Leung [mailto:susan.le...@st-hildas.ox.ac.uk]
Gesendet: Mittwoch, 25. April 2018 23:35
An: rdkit-discuss@lists.sourceforge.net
Betreff: [Rdkit-discuss] RDKit-MolVS intergration: Google Summer of Code Project
Hi all,
Great idea about the optional training on the day before.
However, I could not see any link (on the eventbrite page) regarding this
event. There was an option for the dinner & reception, but no training..
Or is the “main UGM registration” a different place than the evenbrite page?
Paul
Von:
lecule visualization in RDKit (project:
RDKit - 3Dmol.js integration)
Dear all,
I am about to share news on 3D molecule visualization in RDKit.
This summer I have worked as Google Summer Of Codes (GSoC) participant under
supervision of Paul Czodrowski and Greg Landrum. The codes were reviewed
s
zlib 1.2.8 vc9_3 [vc9]
Best regards,
Paul
Von: Greg Landrum [mailto:greg.land...@gmail.com]
Gesendet: Mittwoch, 5. Juli 2017 06:33
An: Paul Czodrowski <paul.czodrow...@merckgroup.com>
Cc: rdkit <rdkit-discuss@lists.sourceforge.net>
g Landrum [mailto:greg.land...@gmail.com]
Gesendet: Mittwoch, 5. Juli 2017 05:44
An: Paul Czodrowski <paul.czodrow...@merckgroup.com>
Cc: rdkit <rdkit-discuss@lists.sourceforge.net>
Betreff: Re: [Rdkit-discuss] rdkit
Hi Paul,
The small bit of sample code below and the error message make
S than Windows")
Cheers,
Paul
________
Paul Czodrowski, PhD
Global Research & Development | Discovery Technologies
Merck
Merck KGaA | Frankfurter Str. 250 | Postcode: A019/001 | 64293 Darmstadt |
Germany
Phone: +49 6151 72 3218
E-mail: paul.cz
but no structure…
This presumably looks like off-topic for this mailing list. However, if anyone
can point into the right direction: that would be highly appreciated.
Cheers,
Paul
Paul Czodrowski, PhD
Global Research & Development | Disco
ched screenshot).
This is the configuration I used (in Anaconda):
python3.5.3
rdkit 2017.03.2
notebook 5.0.0
ipywidgets6.0.0
py3Dmol 0.6.3
Kind regards,
Axel
On 20.06.2017 07:48, Paul Czodrowski wrote:
Dear RDKitters,
When trying to re-run Greg's wonderful blog entry about the py3Dmol integration
(https://rdkit.blogspot.de/2016/07/using-ipywidgets-and-py3dmol-to-browse.html
), I'm getting a different behavior (check the attachment with a screenshot and
the jupyter notebook).
Any help would
Dear RDkitters,
This is to inform you exciting community Malitha Kabir who will working as a
GoogeSummerOfCode (GSoC) student over the next couple couple of weeks on the
RDKit-Py3DMol integration.
Let's give Malitha a warm welcome (and comprehensive replies during his GSoC
project)!
On
Dear RDKitters,
Our target prediction method - fully based on RDKit - has become online:
OCEAN: Optimized Cross rEActivity estimatioN
http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00067
The source code can be found here:
https://github.com/rdkit/OCEAN
We will give a talk as well an hands-on
Dear RDKitters,
this is slightly off topic, but nonetheless of interest to some of you. We are
looking for a PostDoc heavily using RDKit for our PredictiveModels machinery at
Merck in Darmstadt. Please find below the announcement and contact me via email
if you are interested.
Cheers,
Paul
"
axis=0)
Paul
Von: Maciek Wójcikowski [mailto:mac...@wojcikowski.pl]
Gesendet: Freitag, 11. März 2016 12:29
An: Paul Czodrowski <paul.czodrow...@merckgroup.com>
Cc: rdkit <rdkit-discuss@lists.sourceforge.net>
Betreff: Re: [Rdkit-discuss] Pandas dataframe manipulation
Hi Paul
Dear RDKitter & Pandas-Dataframes heavy users,
please find below a question concerning the conversion of pandas dataframes:
df = pd.DataFrame({"item": ["a", "b", "c", "d", "e"], "row1": [1,2,3,">2",5],
"row2":[0.1,0.2,0.3,0.4,0.5],"row3":["ab","cd","ed","gh","ij"]})
df_new =
Dear RDKitters,
on my new Windows laptop, I tried one of the PandasTools examples, which
should give this output:
sdfFile = os.path.join(RDConfig.RDDataDir,'NCI/first_200.props.sdf')
frame =
PandasTools.LoadSDF(sdfFile,smilesName='SMILES',molColName='Molecule',includeFingerprints=True)
Dear Riccardo,
upps, that did the job!
Thanks!
Bur I have another:
import os
from rdkit import RDConfig
sdfFile = os.path.join(RDConfig.RDDataDir,'NCI/first_200.props.sdf')
frame =
PandasTools.LoadSDF(sdfFile,smilesName='SMILES',molColName='Molecule',includeFingerprints=True)
Dear RDKitter,
on my new Windows laptop, I run into this issue:
import pandas as pd
import rdkit.Chem as Chem
from rdkit.Chem import PandasTools
=
ValueErrorTraceback (most recent call
last)
ipython-input-6-52de9e808c94 in module()
1 import pandas as pd
height has been deprecated.
but, it works!
thanks, paul!!!
paul
From: Paul Emsley pems...@mrc-lmb.cam.ac.uk
To: rdkit-discuss@lists.sourceforge.net,
Date: 25.09.2014 19:32
Subject:Re: [Rdkit-discuss] PandasTools on Windows iPython
notebook
On 25/09/14 18:06,
If what you are looking for is information about what type of atom
[*:1] is in the original molecule, I think you can probably figure
it out based on the additional info that's present in the output
from Jameed's code.
For example, here's one of the output lines from an indexing.py run
Dear RDKitters,
I'm using Jameed's wonderful code for a matched pair analysis.
Given such a transformation string [*:1]C[*:1][H]
= How do I check if [*:1] is an aromatic or an aliphatic atom?
I fear that this can only be done by going back into the original
data/output, or am I wrong ?
Dear Grégori,
when storing the image into a new data frame:
MMP_reaction = Chem.rdChemReactions.ReactionFromSmarts([*:1][H][*:1]C)
newnew_df = pd.DataFrame(columns=['fig'],index=[1] )
newnew_df['fig'].ix[1] = Draw.ReactionToImage(MMP_reaction)
apparently, the image can be stored in a data
Dear RDKitters,
I started to play around with the great Chem.PandasTool contribution
provided by Nicholas and Samo.
Given such a data frame:
Transformation npairs
1 [*:1][H][*:1]C5
how do I depict the molecular transformation in the dataframe?
I guess that I somehow
Dear Gregori Samo,
thanks for your hints.
I just tried running
Draw.ReactionToImage([*:1][H][*:1]C)
=
AttributeError: 'str' object has no attribute 'GetNumReactantTemplates'
BTW, how would I finally add a picture to a Pandas data frame?
Cheers,
Paul
Hi Paul,
The Draw modules
I could add the new descriptor as Toby provided it. People are then
free to pick between NumRotatableBonds() and NumStrictRotatableBonds
(). This has the advantage of maintaining strict backwards
compatibility, but I could imagine it being confusing/irritating to
people using the code to
Dear RDKitters,
on my Win7/32 bit /RDKit system, I just installed aggdraw, but apparently
without great success:
---
IOError Traceback (most recent call
last)
Dear RDKitters,
a few days ago, I came across one technology named docker
(http://www.docker.io/): it provides a possibility to ship a complete Linux
distribution into one container.
It attracted my interest, since I remembered one situation from the
GordonResearchConference on CADD, where I
Dear Niko,
I was exactly looking for this functionality, great work!
A few follow-up questions:
* frame.set_index('_Name') did not work, but there is a name set in the SD
file.
* Is there a way to load in only a specified list of SD tags? (I didn't
find a names parameter for LoadSDF)
*
Dear RDKitters,
when testing the PyMOL integration (given the iPython notebook from the
tutorial):
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit import RDConfig
import os
from rdkit.Chem.Draw import IPythonConsole
from rdkit.Chem import Draw
cdk2mols = [x for x in
Dear RDKitters,
has anyone applied Jameed's great code to the following scenario:
- Perform a MMP analysis with respect to a particular property (e.g.
activity)
Given the current code, I do not see any chance to consider any property
besides the compound ID.
It is also not possible to provide
Dear Greg,
thanks a lot for the build!
Unfortunately, the same error appears.
Strangely enough, the SD export works fine with our Linux installation.
Cheers Thanks,
Paul
https://rdkit.googlecode.com/files/RDKit_2013_03_1beta2.win32.py27.zip
On Tue, Apr 23, 2013 at 10:44 AM, Greg Landrum
import sys,gzip,os
from rdkit import Chem
from rdkit.Chem import Descriptors
from rdkit.ML.Descriptors import MoleculeDescriptors
inF = sys.argv[1]
if inF.endswith(.sdf.gz) or inF.endswith(.sd.gz):
cpds = [x for x in Chem.ForwardSDMolSupplier(gzip.open(sys.argv[1]))
if x is not None]
else:
Dear Greg,
Hi Paul,
On Sun, Apr 21, 2013 at 2:01 PM, paul.czodrow...@merckgroup.com
wrote:
Dear RDKitters,
did anyone running into this error message when outputting a SDF:
RuntimeError: boost::bad_any_cast: failed conversion using
boost::any_cast
One of the bug fixes in the
Dear RDKitters,
did anyone running into this error message when outputting a SDF:
RuntimeError: boost::bad_any_cast: failed conversion using boost::any_cast
Cheers Thanks,
Paul
This message and any attachment are confidential and may be privileged or otherwise protected from disclosure. If you
Dear RDKitters,
anyone worked with RDKit (data processing descriptor calculation)
scikit-learn (train Random Forests) and could share some experiences with
setting up a domain of application?
Cheers Thanks so far,
Paul
This message and any attachment are confidential and may be privileged
Dear RDKitters,
anyone worked with RDKit (data processing descriptor calculation)
scikit-learn (train Random Forests) and could share some experiences with
setting up/defining a domain of applicability?
Cheers Thanks so far,
Paul
P.S.: Just resent this mail, since the last mail contained
Dear RDKitters,
thanks all to you for your quick help!
Sorry my typo in the setting of the environment variables - if I meet any
of you guys in the near future, I will offer him a drink, promised!
Cheers Thanks again!
Paul
Subject: Re: [Rdkit-discuss] windows binary installation
Dear RDKitters,
just to let you know - I added one % in the WindowsInstallation Wiki entry
:)
In addition, I added two links to install missing DLLs on Win7 systems -
based on George's findings early 2012:
http://code.google.com/p/rdkit/wiki/InstallingOnWindows
Cheers,
Paul
This message
Dear RDKitters,
how do the MOE and RDKit implementations of VSA descriptors correlate?
I was looking into the documentation and only found a fingerprint
correlation plot. Not sure if there is a correlation plot for the
descriptors as well - or maybe it was part of my dreams.
Given that
Dear Greg,
Dear RDKitters,
how do the MOE and RDKit implementations of VSA descriptors correlate?
I've never checked, so I'm afraid I don't know. At the time we
implemented the descriptors, we didn't have access to MOE.
I could run a comparison between MOE and RDKit and place the
Dear Greg,
thanks a lot for your help!
Cheers,
Paul
The solution from the mailing list
http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg02127.html^
file_name = sys.argv[1]+.onlylargestfrag.sdf.gz
test_output = gzip.open(file_name,'w+')
test_cpd_out =
Dear RDKitters,
when trying to reproduce the BRICS example from the mailing list:
http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg00479.html
I end up in a different number of BRICS fragments (using 2012/9 release):
base = Chem.MolFromSmiles(n1cncnc1OCC(C1CC1)OC1CNC1)
catalog
Dear Andrew,
thanks a lot for the quick hack and sorry for my late answer! I'm still
interested in that issue, but I had no access to coding facilities for
almost two days, what a shame!
The current hooks in the MCS code don't make that possible. If you
tweak the code a bit, I think you can
Dear RDKitters,
given a data set of let's say 2000 compounds, how do I extract the most
common substructures rather than the maximum common substructures?
In addition, I would like to output the frequency of the found
substructures
E.g., the output would look like that
N(CCc1c1)C,
I took a couple things out of the thread:
1) those bad exceptions in the sping code need to be fixed.
2) it would be helpful to have the sping canvas support the font
'serif' as well as 'sans'.
I checked in fixes for both of those this morning.
cool, thanks!
paul
This message and any
Dear Jan,
nope - but this reminds me on one UGM topic:
Could anyone provide a 64bit Win7 build?
Cheers Thanks,
Paul
Hi RDKitters,
Before I embark on this journey - has anyone else attempted compiling
and running the RDKit pgSQL cartridge on 64-bit Windows ? Gotchas,
success stories, and
I'm wondering about the total number of accessible descriptors in
RDKit:
This is is my code:
import sys
from rdkit import Chem
from rdkit.Chem import Descriptors
from rdkit.ML.Descriptors import MoleculeDescriptors
file_in = sys.argv[1]
file_out = file_in+.descr.sdf
ms =
Dear James,
that's a wonderful piece of work!
I have attached the script (in .py and .pynb formats – it really is
nice working interactively in the iPython notebook!). I have also
attached the modified form of the decision tree data that was used.
I hope these attachments come through ok,
this one should work:
http://code.google.com/p/rdkit/wiki/descriptor_calculation
Paul C
Hello,
Let's say I am in Python and have a molecule in a .sdf file,
how do I compute all molecular descriptors for that
molecule?
By all molecular descriptors, I mean all that rdkit knows about.
Dear Hans,
you might also consider uploading a short wiki entry with the SMARTS
patterns.
Cheers Thanks,
Paul
Hi Andrew,
We are doing this with a set of Smarts-based replacements. I can
send you the Smarts but you will have to wait a couple of days as I
cannot access them right now.
Dear RDKitters,
has anyone worked so far on this topic:
http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg01706.html
Rebalance protonation states by deprotonating strong acids and/or
protonating strong bases
This would be easy to do given a set of SMARTS patterns defining
Dear Greg,
# actual predicion
prediction_dictionary = {}
for x in cpds_w_descr:
pred,conf=cmp.ClassifyExample(x[1:])
NAME=x[0]
prediction_dictionary[NAME]=pred,conf
i+=1
for mol in cpds:
mol_name = mol.GetProp('_Name')
Who hasn't been bitten by this?
Try:
SDMolSupplier(isdf, removeHs=False)
Wonderful, Jean-Paul, thank you very much!
paul
This message and any attachment are confidential and may be privileged or
otherwise protected from disclosure. If you are not the intended recipient,
you must not copy
Dear Greg,
PIL is a separate python package that you need to install:
http://www.pythonware.com/products/pil/
I guess one important question that I forgot to ask is: Why are you
trying to do this;
from rdkit.sping import PIL
Forget about that! Here, I was totally on the wrong track...
Dear RDKitters,
when typing in
from rdkit.sping import PIL
I end up in this error message
Traceback (most recent call last):
File stdin, line 1, in module
File
/SW/python/x86_64/2.6/lib/python2.6/site-packages/rdkit/sping/PIL/__init__.py,
line 2, in module
from pidPIL import *
File
Dear Greg,
Dear Paul,
thanks for your prompt answers!
Dear RDKitters,
when typing in
from rdkit.sping import PIL
I end up in this error message
Traceback (most recent call last):
File stdin, line 1, in module
File
Dear RDKitters,
I just wanted to mention that this issue was resolved - RDBASE was not
correctly set. A classical one, at least from mailing listing point of
view...
Thanks2Greg,
Cheers,
Paul
when running ctest on a new build, I run into an issue when it comes to
testGrid - this step
Dear RDKitters,
when running ctest on a new build, I run into an issue when it comes to
testGrid - this step takes ages and does not stop...
Of course, I checked the mail archive and found out some related problems:
* --output-on-failure does not give any additional information
Simply
I think I found the solution by myself:
from rdkit.Chem.Pharm2D import Gobbi_Pharm2D
fds=Gobbi_Pharm2D.factory.featFactory.GetFeatureDefs()
followed by
fds['COO'] = 'C(=O)O'
COOPattern = Chem.MolFromSmarts(fds['COO'])
and now I can search for carboxylic groups as well.
the interested
Dear RDKitters,
is there any way of tailoring the Gobbi_Pharm2D fingerprints?
Or to state it that way:
Is it possible to code his own definitions which can be used for queryin?
Cheers Thanks,
Paul
This message and any attachment are confidential and may be privileged or
otherwise
Dear Greg,
this is VERY helpful, thanks a lot!
Nonetheless, I might come up with a few more questions...
Cheers,
Paul
Dear Paul,
On Mon, Nov 7, 2011 at 12:44 PM, paul.czodrow...@merckgroup.com
wrote:
can anyone given an example how to use the acid/base pharmacophore
Dear RDkitters,
can anyone given an example how to use the acid/base pharmacophore
annotation using the Gobbi_Pharm2D fingerprints?
Cheers Thanks,
Paul
This message and any attachment are confidential and may be privileged or
otherwise protected from disclosure. If you are not the intended
Dear Greg,
if my query molecule contains any acidic functionality, I would like to get
all acids in the database - as defined by the Gobbi pharmacophore
fingerprint.
Can this be handled by the Gobbi fingerprints?
In the GettingStartedTutorial, there is a table (on the very last page) of
the
Dear RDKitters,
within a given list of SMILES codes, I would like to get matches between
acidic functionalies and basic functionalities as well when I do a search
gainst a query SMILES code.
To be more precise: In the example given below, I would like to get all the
entries in the db_smiles list
Dear RDkitters,
I'm trying to use Python's multiprocessing module in conjunction with
RDKit.
It should be applied in 2 cases:
(1) fingerprint calculation
(2) Picking Diverse Molecules
(1)
from multiprocessing import Pool
p4 = Pool(processes=4)
def fps_calc(m):
fps =
Dear Jean-Paul,
(1)
from multiprocessing import Pool
p4 = Pool(processes=4)
ms = [x for x in Chem.SDMolSupplier('cpds.sdf') if x is not None]
def fps_calc(m):
fps = [GetMorganFingerprint(x,3) for x in m]
return fps
fps = p4.map(fps_calc,ms)
==
TypeError:
Dear Greg,
Dear Nik,
thanks for your very quick and informative answers!
I hope you two guys do not follow a battle rightaway :)
(2)
from multiprocessing import Pool
p4 = Pool(processes=4)
def distij(i,j,fps=fps):
return 1-DataStructs.DiceSimilarity(fps[i],fps[j])
Dear Greg,
One suggestion would be to try doing a two class model (either combine
two of your classes together or use only classes 0 and 2 in the
training) and see if that helps. Another would be try using different
descriptors. You might be able to get something useful with the
FeatMorgan
Dear RDKitters,
I'm in the process of training a 3-class decision tree model. I have
roughly about 1500 compounds with an almost equal distribution of the 3
classes.
This is the Grow command I'm using for MorganFP model:
nPossible = [0]+[2]*2048+[3]
Dear Greg,
Dear Paul,
On Sat, Aug 20, 2011 at 4:35 PM, paul.czodrow...@merckgroup.com wrote:
after having trained a model
cmp = Composite()
cmp.Grow
(pts,attrs=attrs,nPossibleVals=nPossible,nTries=1,
buildDriver=CrossValidate.CrossValidationDriver,treeBuilder=QuantTreeBoot,
Dear Greg,
very neat nifty - I already like it a lot!
Paul
I'd be very happy for feedback on what people think of the new format.
-greg
This message and any attachment are confidential and may be privileged or
otherwise protected from disclosure. If you are not the intended recipient,
Dear Greg,
I have added the code how I generate my own confusion matrix to the
Wiki.
In my understanding, my function uses the predictions from the
out-of-bag
prediction. But I guess that I have overlooked some nasty detail.
You call:
pred,conf=cmp.ClassifyExample(pts[i])
This uses
Dear RDKitters,
when training a solubility model (see
http://code.google.com/p/rdkit/wiki/TrainAThreeClassSolubilityModel
I run into the problem that three different confusion matrices are
outputted.
I wonder what is the origin of these confusion matrices. Even though x- and
y-axis might be
Dear all,
I manually copied the Code directory after building rdkit into $RDBASE -
don't understand why it was not copied over...
Running make
in $RDBASE/Code/PgSQL/rdkit
gives the following:
g++ -fomit-frame-pointer -fmessage-length=0 -O2 -Wall -D_FORTIFY_SOURCE=2
-fstack-protector
dear rdkitters,
i'm following greg's great emolecules tutorial.
psql was installed by our sysadmin on my linux pc. therefore, i'm not 100%
familiar with all installation settings.
createdb works.
but i wonder where to find rdkit.sql?
according to the wikie (
Dear Greg,
Dear Adrian,
thanks for your hints!
I just rebuilt rdkit (the beta Q2 release), but I cannot find
$RDBASE/Code/PgSQL/rdkit
Is there any flag/setting I overlooked?
I did the following:
make -D
PYTHON_NUMPY_INCLUDE_PATH=/SW/python/lib/python2.6/site-packages/numpy/core/include/
Dear all,
I'm trying to apply a Composite model on a test set.
However, no output is generated. At least, no error/warning, but I cannot
jugde if the model gives any predictions.
This is the model
Dear all,
Dear Paul,
On Tue, Jun 7, 2011 at 4:54 PM, paul.czodrow...@merck.de wrote:
Dear folks,
finally, I updated the Wiki entry for the 3class model:
http://code.google.com/p/rdkit/wiki/TrainAThreeClassSolubilityModel
Do you have any explanation for the bad statistics? [see
Dear folks,
I have some old code which I would like to convert smoothly to rdkit.
I have set-up a MySQL database of molecules given MOL2 and SMILES. The
substructure search happens via frowns:
db_smiles = db.do('SELECT ligand_id, smiles FROM ligands;')
ligand_ids = []
for db_smile in
Dear Jean-Paul Greg,
the solution is too easy...
Thanks!
Cheers,
Paul
try:
from rdkit import ML
(MY FIRST HELPFUL POST!!)
Jean-Paul Ebejer
Early Stage Researcher
InhibOx Ltd
Pembroke House
36-37 Pembroke Street
Oxford
OX1 1BP
UK
(+44 / 0) 1865 262 034
This message and any
Dear Greg,
- Write todos, tutorials, or sample scripts
I would jump here, even though I'm quite new to RDKit.
Since I'm especially interested in the ML capabilities, I would be willing
to expand the ML tutorial you started.
e.g. I could provide a literature data set for solubility - huah, not
Dear Greg,
However, I wonder how to build a 3-class model:
for i,m in enumerate(ms):
if m.GetProp('ACTIVITY_CLASS')=='active':
act=1
else:
act=0
pts.append([m.GetProp('CompoundName')]+list(descrs[i])+[act])
Naively, I just tried act 0,1 or 2 - but this did not
Dear folks,
is there a way to add occupancy B-factors (e.g. 1.00 50.0) to a PDB file?
Thanks Cheers,
Paul
This message and any attachment are confidential and may be privileged or
otherwise protected from disclosure. If you are not the intended recipient,
you must not copy this message or
Dear Greg,
the Wiki is a great place to start right from scratch with the RDKit ML
capabilities!
However, I wonder how to build a 3-class model:
for i,m in enumerate(ms):
if m.GetProp('ACTIVITY_CLASS')=='active':
act=1
else:
act=0
Dear folks,
what could be the reason causing the following error:
[GCC 4.3.2 20080917 (Red Hat 4.3.2-4)] on linux2
Type help, copyright, credits or license for more information.
from rdkit import Chem
Traceback (most recent call last):
File stdin, line 1, in module
File
Dear RDKit users,
has anyone used RDKit for local searches of PubChem?
Can be approximate numbers of the performance be given how long a
substructure search takes for, let's say, 50 million compounds?
Best regards,
Paul
This message and any attachment are confidential and may be privileged or
Dear all,
I extracted the archive and copied the files to the plugins/ and features/
directories - now it works!
Thanks to George Papadatos for his help!
Cheers,
Paul
Dear all,
I tried to install the RDKit KNIME nodes, but it fails on my machine.
The starup window of the installation
Dear all,
I tried to install the RDKit MOE nodes, but it fails on my machine.
The starup window of the installation states:
The software items you selected may not be valid with your current
installation. Do you want to open the wizard anyway to review the
selections?
I'm running KNIME 2.2.2
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