I also like the term "FuzzyBonds" better than vague bonds if we get to
rename it :)
Cheers,
Brian
On Tue, Jun 7, 2016 at 3:21 PM, Brian Kelley <fustiga...@gmail.com> wrote:
> I was also thinking that instead of protonating, we could just "and" with
> a heavy de
keeping somewhere in mind that the core of the RDKit is
>> really using a more "Daylight-like" model and that there is almost
>> certainly going to be some mismatch with the MDL model... but we'll worry
>> about that when we get there.
>>
>>
>>
>&
An interesting conversation came up at work a few days ago regarding
MolBlocks/CTABs with queries that behave in an unexpected manner. I'm
tackling some of these issues when it comes to reaction processing .rxn
based files and plan on contributing it relatively soon. However, I hadn't
considered
Christian,
I believe this was a bug fix where smarts chirality wasn't respected with
dummy atoms. We fixed this during an investigation about r-group
decomposition, basically stereo cores were behaving oddly.
Brian Kelley
> On Jun 22, 2016, at 10:30 AM, Kramer, Christian <christi
mingw installed.
Brian Kelley
> On Jun 23, 2016, at 1:47 PM, Paolo Tosco <paolo.to...@unito.it> wrote:
>
> Dear Anne,
>
> tonight I'll be working on getting a working RDKit build using MinGW
> compilers; I'll update you as soon as I have finished.
>
> Best,
>
I have a fix for this in the conda recipes I can submit, it boils down to
something like the following ( setting the CXXFLAGS for c++11 )
if otool -L "$PYROOT/lib/libboost_python.dylib" | grep libc++ ; then
FLAGS="-std=c++11 -stdlib=libc++"
else
FLAGS="-stdlib=libstdc++"
fi
Joos,
I'm glad you found the issue. Perhaps GetMolFrags should retain or have an
option to retain public properties such as sd data.
Brian Kelley
> On Jan 21, 2016, at 8:14 AM, Joos Kiener <joos.kie...@gmail.com> wrote:
>
> Hi Brian,
>
> thanks for your rep
Joos,
In your second loop, could you "print repr(prop)"as opposed to "print prop"
It could be that the name actually has a space in it which the sd format
supports and can drive one to distraction.
Brian Kelley
> On Jan 21, 2016, at 2:11 AM, Joos Kiener <jo
e side chains added by the
reaction.
The output is a molecule with attached wildcards indicating where the
product was attached. The isotope of the dummy atom is the reaction map
number of the product's atom (if available).
If this would be useful, let us know, I would be happy to have a te
. Nice work!
Brian Kelley
> On Mar 1, 2016, at 7:38 AM, Greg Landrum <greg.land...@gmail.com> wrote:
>
> Thanks for sharing that!
>
> -greg
>
>
>> On Mon, Feb 29, 2016 at 9:21 AM, Esben Jannik Bjerrum
>> <esbenjan...@rocketmail.com> wrote:
>
being discussed.
And as a bonus:
mol_ordered = Chem.RenumberAtoms(m, list(order))
Will make a copy in canonical atom order, but not canonical smiles output order.
Brian Kelley
> On Mar 10, 2016, at 7:36 AM, Maciek Wójcikowski <mac...@wojcikowski.pl> wrote:
>
> Hi,
>
>
The canonicalizer doesn't treat hydrogens any differently than any other
atom, but they have to be in the graph. If you are starting from smiles,
simply add explicit hydrogens, python example below:
>>> from rdkit import Chem
>>> m = Chem.MolFromSmiles("CC")
>>> mh = Chem.AddHs(m)
>>>
No, prochiral atoms have the same rank. Your question got me thinking to
how we could detect prochiral atoms, here is the stupidest/simplest
solution I could come up with, it changes isotopes on every atom until a
new chiral center is added, this atom is considered prochiral:
def
one ( with the same loss of properties ).
Brian Kelley
> On Mar 18, 2016, at 1:04 PM, Maciek Wójcikowski <mac...@wojcikowski.pl> wrote:
>
> Thanks. Is there a reason that this is not in the main Mol class?
>
>
> Pozdrawiam, | Best regards,
> Maciek Wójcikow
In C++ you don't have to, RWMol can be sent to any function that takes an ROMol.
Actually, this is true now in Python as well.
In C++ if you really need to copy the molecule:
ROMol mol = new ROMol( *rwmol );
But you really don't have to.
Brian Kelley
> On Apr 10, 2016, at 6:27
One thing we could fairly easily set up is a "companion" CMakeLists.txt for
a sample C++ project that builds a test project against a built
distribution. It could prove useful as a basis for building C++ extensions.
Basically we would hedge our bets and just link against everything :)
Cheers,
Not sure if it will help, but the python version of IsInRing checks to see
if the sssr is initialized. Here is the C++ code that is used, you may be
able to adapt it to your needs:
bool BondIsInRing(const Bond *bond) {
if (!bond->getOwningMol().getRingInfo()->isInitialized()) {
/questions/1879971/what-is-the-current-choice-for-doing-rpc-in-python
Brian Kelley
> On Apr 28, 2016, at 7:13 PM, Rafal Roszak <rmrmg.c...@gmail.com> wrote:
>
> Hello,
>
> I have python program which uses RDKit and: some functions in the
> program require old version of
.
Brian Kelley
> On Apr 15, 2016, at 6:26 PM, Matthew Lardy <mla...@gmail.com> wrote:
>
> I'll add, that remembering that cmake and ccmake can produce different
> outcomes I've gone back to trying cmake. But I can't overwrite the variables
> in cmake. Here are th
This looks suspiciously like you haven't set RDBASE to point to the source
directory when running the tests. The tests need to find the data directory
with the test data.
Brian Kelley
> On Apr 15, 2016, at 6:26 PM, Matthew Lardy <mla...@gmail.com> wrote:
>
> I'll add, t
/762
Brian Kelley
> On Apr 17, 2016, at 8:28 AM, Tim Dudgeon <tdudgeon...@gmail.com> wrote:
>
> I've hit the same issue. Any thoughts on what the underlying issue is
> (without reverting to using anaconda)?
> An example that illustrates this is here:
> https://githu
options for rendering is always a good thing.
Brian Kelley
> On Jul 17, 2016, at 7:21 AM, Dmitri Maziuk <dmaz...@bmrb.wisc.edu> wrote:
>
>> On 7/17/2016 5:29 AM, Greg Landrum wrote:
>>
>>
>> On Sat, Jul 16, 2016 at 9:37 PM, DmitriR <xzf...@gmail.
Markus,
In newer versions of RDKit there is a handy method:
d = mol.GetPropsAsDict()
which returns a python dictionary of all the sd data by default. It also
has a nice feature that it converts numeric values to proper python
numbers. This can be used as a python dictionary:
for prop,value
I'll need to test to seen it works, but the ids should be generated from the
atom and bond indices in a deterministic fashion.
Brian Kelley
> On Jul 18, 2016, at 4:35 AM, Dmitri Maziuk <dmaz...@bmrb.wisc.edu> wrote:
>
>> On 7/17/2016 8:17 AM, Brian Kelley wrote:
&
10.11.5, jupyter 4.1.0,
> Firefox
>
> Thanks.
> Dmitri
>
>
> > On Jun 29, 2016, at 9:07 AM, Brian Kelley <fustiga...@gmail.com> wrote:
> >
> > Dmitri,
> > Could you send me the notebook that displays these issues? I can't
> reproduce them.
> &g
Dmitri,
Could you send me the notebook that displays these issues? I can't
reproduce them.
Thanks,
Brian
On Tue, Jun 28, 2016 at 6:25 PM, Brian Kelley <fustiga...@gmail.com> wrote:
> It looks like there may be an issue calling WrapLogs twice. If you see
> the er
I believe (Greg can correct me) to align the bemis-murcko scaffold, you
could
(1) extract the original atom pairs and send them to the RMSD algorithm
(2) take a bemis scaffold and convert it to a substructure query for use in
the RMSD algorithm. In either case the RMSD is the rmsd of the
I don't know the exact glide procedure, but I did write such a system for
OpenEye (POSIT). The issue you are facing is that the RMSD portion is just
a constraint used for docking, it isn't used as the "score", in fact, it
can't tell if the conformation interpenetrates the active site or which
That doesn't look like a valid SMILES to me, I don't think a think a smiles
string can start with a parenthesis ( branch ).
Brian Kelley
> On Jan 18, 2017, at 6:18 PM, Larson Danes <lgda...@gmail.com> wrote:
>
> Hi all,
>
> I'm using the following query in postg
Looks like I'm late to the game. I don't know about the PMI descriptors
per-se, but if a planar molecule is in it's inertial frame, one of the axes
should be zero (whether it is x, y or z) which means that the one of the
M1x, M1y or M1z should be zero.
We had some good experimentation with
he atoms in a non-linear molecule, which would be a
> requirement for the corresponding moment of inertia to be zero.
>
> Chris
>
> On 17 January 2017 at 12:29, Brian Kelley <fustiga...@gmail.com> wrote:
>
>> Looks like I'm late to the game. I don't know about the PMI desc
6%2045>
> MOBILE +41 (0)79 536 1039 <+41%2079%20536%2010%2039>
> Firmenich SA
> RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
>
> --
> *De :* Brian Kelley <fustiga...@gmail.com>
> *Envoyé :* mardi 17 janvier 2017 13:4
I think this is a fantastic idea. I'll even contribute and include the
examples in standard dist as cmake targets to boot.
This will both help people start projects but also validate the docs. Nothing
worse than examples that don't compile :)
Brian Kelley
> On Sep 24, 2016, at 11
I whole heartedly agree.
One thing that may help RHEL6 is that anaconda actually can install/build
gcc4.8 in user space: https://anaconda.org/anaconda/gcc/. Note: it does
require root to install some dependencies, but doesn't override the system
gcc.
While this is not a complete solution for
It should be noted that hashing to bits always looses information, there is
simply no way around this.
While this is a partial answer to your question, you can at least find the
atoms that set a bit. Look for "Explaining bits from Morgan Fingerprints"
udgeon...@gmail.com>
> wrote:
>
>> Which Cambridge? Assume this is Cambridge MA not Cambridge UK?
>>
>> On 15/09/2016 19:29, Brian Kelley wrote:
>>
>> Novartis is kindly hosting an RDKit Meetup October 19th starting at
>> 4:30pm
>>
>> The first 45 m
()
A minor optimization which isn't as easily possible with the StringIO
implementation.
Brian Kelley
> On Oct 3, 2016, at 9:04 AM, Greg Landrum <greg.land...@gmail.com> wrote:
>
>
>
>> On Mon, Oct 3, 2016 at 2:53 PM, Brian Kelley <fustiga...@gmail.com> wrote:
>
Phillip, if you run
ctest --debug
This may help us diagnose the issue with paths and such. Note that you will
get a LOT of output.
Brian Kelley
> On Oct 3, 2016, at 4:05 PM, Philip Adler <padl...@haverford.edu> wrote:
>
> it does not seem that I am missing a
No, you have the correct method. The general idea, I believe, is that if the
format can result in multiple molecules a supplier should be used.
Brian Kelley
> On Oct 2, 2016, at 4:48 PM, Maciek Wójcikowski <mac...@wojcikowski.pl> wrote:
>
> Yes I get it
le
If you see the dollar signs in your text block, it is indeed an sd record not
just a mol block.
----
Brian Kelley
> On Oct 2, 2016, at 3:46 PM, Maciek Wójcikowski <mac...@wojcikowski.pl> wrote:
>
> Hi RDKitters,
>
> Is it a bug or a feature? When using Chem.MolFromMol
I would try checking:
atom.HasQuery()
I expect the smarts molecules have this property by default and smiles don't.
Greg can confirm, and I can double check later today.
Brian Kelley
> On Nov 7, 2016, at 7:57 AM, Paul Emsley <pems...@mrc-lmb.cam.ac.uk> wrote:
>
>> O
Peter,
If you have chemfp and can make a chemfp arena, RDKit now supports these
structures for reading and searching. This, by far, is the fastest way I
know of similarity searching. I believe that Greg's implementation is
compatible with chemfp 1.0 which is available on pypi:
and not from a supplier. If they are being read from a supplier, you can
easily keep them all in memory with:
queries = list(query_supplier)
Note that for large files, this can take up a lot of memory.
Thanks for the clarification Greg.
Brian Kelley
> On Nov 1, 2016, at 4:22 AM,
A supplier is random access, so your call to supp[I] here is probably quite
expensive:
suppl = AllChem.SmilesMolSupplier('allmoleculenew.smi',delimiter='\t')
l = len(suppl)
for j in range(ll): # I have to make substructures in the first loop.
for i in range(l):
Rdkit already has a way to serialize conformers, the binary pickle format!
Perhaps we should make a file extension for multiple molecules. Say ".rdk" and
call it a day. Like inchi the source code is the reference :)
----
Brian Kelley
> On Oct 27, 2016, at 2:05 AM, Greg Landr
believe will list them all.
Brian Kelley
> On Oct 13, 2016, at 6:31 AM, 杨弘宾 <yanyangh...@163.com> wrote:
>
> Hi,
> I spent a lot of time to explorer "How to get the property of name when
> using SmilesMolSupplier"
>
> I had a smiles
Paolo, _Name might be considered a private property, you might need to use
GetPropNames(True,True) or something like that.
Brian Kelley
> On Oct 13, 2016, at 6:56 AM, Paolo Tosco <paolo.to...@unito.it> wrote:
>
> Hi Hongbin,
>
> suppl[0].GetPropNames() is an interab
Another point:
I had the same path length issues and eventually installed anacond3 into
C:\a3
For building packages and they magically went away. Super annoying.
Brian Kelley
> On Nov 29, 2016, at 8:11 AM, Mike Mazanetz <mi...@novadatasolutions.co.uk>
> wrote:
>
>
I'm very close to having stable c# wrappers again. The painful bit is writing
all the tests, but if you would like to help out, I can send you the current
builds.
Brian Kelley
> On Nov 29, 2016, at 3:06 PM, Michal Krompiec <michal.kromp...@gmail.com>
> wrote:
>
>
&g
/sec in real world searches.
I'm happy to provide an example of this if you need it.
I hope this helps.
Brian Kelley
> On Dec 12, 2016, at 11:29 AM, Axel Rudling <axru6...@gmail.com> wrote:
>
> Hello all,
>
> Currently I'm doing a project with Tversky searching
bond.GetStereo
>>> from rdkit import Chem
>>> m = Chem.MolFromSmiles("F/C=C/F")
>>> for bond in m.GetBonds():
...print bond.GetStereo()
...
STEREONONE
STEREOE
STEREONONE
However, setting bond stereo doesn't appear to be exposed.
I suppose you could permute the smiles strings \ => /
By default, normal molecules don't pickle properties. The pickling is used to
transfer mols in Python multiprocessing.
Wrapping them in a PropertyMol should solve the issue:
http://www.rdkit.org/Python_Docs/rdkit.Chem.PropertyMol.PropertyMol-class.html
Brian Kelley
> On Jan 13, 2
non sensical molecules so
you may want to draw with sanitizaton turned off so you can see the reaction
output.
Brian Kelley
> On Jan 11, 2017, at 9:11 PM, Curt Fischer <curt.r.fisc...@gmail.com> wrote:
>
> Hi all,
>
> I recently wanted to use RDKit to model the fa
Note: I turned logging off, otherwise a lot of time was spent spewing to
stderr:
from rdkit import Chem, rdBase
rdBase.DisableLog("rdApp.*")
On Sat, Dec 3, 2016 at 9:02 AM, Brian Kelley <fustiga...@gmail.com> wrote:
> Here are some number from my laptop for parsing:
>
just use the normal MolFromSmiles, if you don't
expect many actual smiles strings in your corpus, it's plenty fast.
Cheers,
Brian
On Fri, Dec 2, 2016 at 5:08 PM, Andrew Dalke <da...@dalkescientific.com>
wrote:
> On Dec 2, 2016, at 10:05 PM, Brian Kelley wrote:
> > Here is a v
I hacked a version of RDKit's smiles parser to compute heavy atom count,
perhaps some version of this could be used to check smiles validity without
making the actual molecule.
>From a fun historical perspective: IBM had an expert system to find IUPAC
names in documents. They ended up finding
This was why they started using the dictionary lookup as I recall :). The iupac
system they ended up using was Roger's when at OpenEye.
Brian Kelley
> On Dec 2, 2016, at 12:33 PM, Igor Filippov <igor.v.filip...@gmail.com> wrote:
>
> I could be wrong but I believe
handy.
I expect it to be even faster with failing non smiles. This should be
sufficient for document scanning I think.
Brian Kelley
> On Dec 2, 2016, at 1:28 PM, George Papadatos <gpapada...@gmail.com> wrote:
>
> I think Alexis was referring to converting actual SMILE
be fun to resurrect use it in some
form.
Brian Kelley
> On Dec 2, 2016, at 2:36 PM, Andrew Dalke <da...@dalkescientific.com> wrote:
>
>> On Dec 2, 2016, at 11:11 AM, Greg Landrum wrote:
>> An initial start on some regexps that match SMILES is here:
>> https://
substructure search you will find plenty of
benchmarks
Brian Kelley
> On Jan 9, 2017, at 4:49 AM, Axel Rudling <axru6...@gmail.com> wrote:
>
> Hello,
>
> I've been benchmarking different softwares for substructure searching of
> molecules. From what I can tell, RDKits substru
Perhaps we could train a ML algorithm to know which algorithm to use when :)
Cheers,
Brian
On Thu, Dec 29, 2016 at 8:19 AM, John M wrote:
> Hi Peter,
>
> I uploaded the benchmark set here: https://github.com/
> johnmay/layout-benchmark and have tested on their web
latile BisectLine* p)
{ return p; }
}
Ug. Perhaps this can be automated...
Brian Kelley
> On Jan 4, 2017, at 2:53 AM, Greg Landrum <greg.land...@gmail.com> wrote:
>
> I'm not sure how many of you this will be relevant to, but it's important to
> know that Update
that was postponed that we should probably
resurrect. Basically it is an rdkit.h header file that has these flags built
in so you won't have to include them yourself.
Brian Kelley
> On Jan 8, 2017, at 11:31 AM, Greg Landrum <greg.land...@gmail.com> wrote:
>
> Hi Chris,
>
Jean-Marc,
This is very non-obvious, but here is how you can do it from python:
>>> from rdkit import Chem
>>> m = Chem.MolFromSmiles("NCCC")
>>> Chem.MolToSmiles(m)
'CCCN'
>>> m.GetProp("_smilesAtomOutputOrder")
'[3,2,1,0,]'
Note that this returns the list as a string which is
I would vote for make a more obvious way to get to these values. I have
had the need to do this when working with external depictors (i.e. mol ->
smiles -> depict with atom highlighting is one use case) I just couldn't
think of a valid API way of doing this. Attaching these values to the
Missed the swap == swap with same type.
There probably is some moment based heuristic you use to check for bad outliers.
Brian Kelley
> On Dec 22, 2016, at 11:49 AM, Greg Landrum <greg.land...@gmail.com> wrote:
>
>
>> On Thu, Dec 22, 2016 at 5:37 PM, Brian Cole <
olToSmiles(prods[0][0])
'CF.NI'
However, it appears that you aren't mapping anything explicitly between
[C:1] and [N:2] in some cases so the left hand side doesn't know what
really to do.
I'll have to dig into this a little more.
Cheers,
Brian
On Thu, Mar 30, 2017 at 12:56 PM, Brian Kelley <fusti
I have a feeling you may need to make two reactions. Let's consider a dirt
simple case:
>>> rxn = AllChem.ReactionFromSmarts("[C:1][N:2]>>[C:1].[N:2]")
>>> prods = rxn.RunReactants([Chem.MolFromSmiles("CN")])
>>> Chem.MolToSmiles(prods[0][0])
'C'
>>> Chem.MolToSmiles(prods[0][1])
'N'
>>>
ses less functions) than
>> mine. (Although mine assumes that you want atoms that are part of
>> _exactly_ two rings, not atoms that are part of _at least_ two rings as
>> Brian's does. Probably Brian's solution is what you want but worth noting.)
>>
>> CF
You are so close!
>>> from rdkit import Chem
>>> m = Chem.MolFromSmiles("C1CC12CCC2")
>>> for atom in m.GetAtoms():
... if atom.IsInRingSize(3) and atom.IsInRingSize(4): print atom.GetIdx()
...
2
>>>
Cheers,
Brian
On Tue, Apr 11, 2017 at 1:38 PM, Jonathan Saboury
For the small percentage of you who use C# we finally have a NuGet release!
https://www.nuget.org/packages/RDKit2DotNet/2017.9.1-alpha
Notes:
1. This is a prerelase, the number of C# tests is vanishingly small
2. x64 only for now, you'll need to change AnyCPU targets to specifically
target
y code. This seems relatively standard, but is a tad
annoying.
using GraphMolWrap;
...
RDKit.Initialize();
Cheers,
Brian
On Mon, Jul 31, 2017 at 9:24 PM, Brian Kelley <fustiga...@gmail.com> wrote:
> For the small percentage of you who use C# we finally have a NuGet release!
>
>
Dear All,
In case it helps, there is a wealth of functional groups already in RDKit
available here:
https://github.com/rdkit/rdkit/blob/master/Data/Functional_Group_Hierarchy.txt
For instance, the functional group halogen pattern we use is a bit more
complicated:
Yes, go backwards through the index list.
for index in sorted(indices, reverse=True):
mol.RemoveAtom(index)
Indices are only changed if they are higher than the removed index.
Brian Kelley
> On Jun 25, 2017, at 10:16 AM, Changge Ji <chicago...@gmail.com> wrote:
>
Pavel, this isn't exactly trivial so I went ahead and made an example. The
basics are that atomMaps are canonicalized, i.e. their value is used in the
generation of smiles.
To solve this problem:
1) backup the atom maps and remove them
2) canonicalize *without* atom maps but figure out the order
No. The main reason that the conda recipe includes pandas is for testing
the pandas extension. We could probably remove it from the run-time
dependency however and let the user install it in addition.
In any case, feel free to remove pandas from the conda installation.
Cheers,
Brian
On Tue,
The function you want is GetBestRMS, note that you can set the conformer idx
for the probe and ref.
http://www.rdkit.org/Python_Docs/rdkit.Chem.AllChem-module.html#GetBestRMS
Brian Kelley
> On Jun 15, 2017, at 5:30 AM, Francois BERENGER
> <beren...@bioreg.kyushu-u.ac.
Yes, atoms are always added in file order. It would take a major change in
rdkit to change/violate this.
Brian Kelley
> On Jun 15, 2017, at 7:52 AM, Francois BERENGER
> <beren...@bioreg.kyushu-u.ac.jp> wrote:
>
> Hello,
>
> If I read a molecule from a .sdf fil
Thanks for the documentation fix, I had read the same as Francois.
Brian Kelley
> On Jun 15, 2017, at 8:02 AM, Greg Landrum <greg.land...@gmail.com> wrote:
>
>
>
>> On Thu, Jun 15, 2017 at 6:30 AM, Francois BERENGER
>> <beren...@bioreg.kyushu-u
"_smilesAtomOutputOrder"
We should probably make a helper function for this.
----
Brian Kelley
> On Jun 15, 2017, at 6:27 PM, Dimitri Maziuk <dmaz...@bmrb.wisc.edu> wrote:
>
>> On 06/15/2017 10:13 AM, Maciek Wójcikowski wrote:
>> Hi,
>>
>> If you really want to r
After canonicalization, do the following
d = mol.GetPropsAsDict(True,True)
In the dictionary there will be a key something like _smilesAtomOutputOrder
which contains a vector of atom indices in output order.
Brian Kelley
> On Jun 17, 2017, at 1:42 PM, Jean-Marc Nuzillard <jm.
enhancement.
Brian Kelley
> On Jun 9, 2017, at 7:04 AM, Greg Landrum <greg.land...@gmail.com> wrote:
>
> Hi Alexis,
>
> I would approach this by loading the 1000 queries into a list of molecules
> and then "stream" the others past that (so that you never attempt to
What exactly are you doing?
Is this 1000x500k substructure queries or something different?
Brian Kelley
> On Jun 9, 2017, at 9:12 AM, Alexis Parenty <alexis.parenty.h...@gmail.com>
> wrote:
>
> Dear Greg and Brian,
> Many thanks for your response. I was also think
There shouldn't be any expectation that the MMFF energy should converge to
1kcal/mol.
There *may* be a case to be made for the MMFF_energy - Global_minimum be <
1kcal/mol, however, in general, we don't know what the global minimum is.
I suggest looking at this paper:
Try
cmake -DRDK_OPTIMIZE_NATIVE=off
This should turn off popcnt which doesn't exist on arm7
Brian Kelley
> On May 31, 2017, at 5:08 PM, Samo Turk <samo.t...@gmail.com> wrote:
>
> Dear RDKit community,
>
> I have trouble compiling RDKit on Arch Linux
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