HI Paul,
Funny you should mention that. I have boost 1.61 (installed manually in
/opt) and system boost I installed via sudo apt-get install
/opt/rdkit/rdkit-Release_2017_03_2/build$ dpkg -s libboost-dev | grep
'Version'
Version: 1.58.0.1ubuntu1
However I pass the BOOST path to cmake via:
cmak
If you have a system boost install that you do not want to use, you should
be sure to add "-D Boost_NO_SYSTEM_PATHS=ON" to the cmake arguments. This
will (well, should) disable any usage of the system boost.
-greg
On Mon, Jun 19, 2017 at 9:39 AM, JP wrote:
> HI Paul,
>
> Funny you should menti
Dear All,
Chem.MolToSmiles(m, isomericSmiles=True, allHsExplicit=False) with m
being nicotine downloaded from PubChem returns
CN1CCC[C@H]1c1cccnc1 , which is consistent with the structure of nicotine.
Chem.MolToSmiles(m, isomericSmiles=True, allHsExplicit=True) returns
[CH3][N]1[CH2][CH2][CH2][
Hi Jean-Marc,
I can't reproduce that:
In [2]: m = Chem.MolFromSmiles('CN1CCC[C@H]1c1cccnc1')
In [3]: Chem.MolToSmiles(m,isomericSmiles=True)
Out[3]: 'CN1CCC[C@H]1c1cccnc1'
In [4]: Chem.MolToSmiles(m,isomericSmiles=True,allHsExplicit=True)
Out[4]: '[CH3][N]1[CH2][CH2][CH2][C@H]1[c]1[cH][cH][cH][
Dear Greg,
When I read that you did not reproduce the problem,
I updated from rdkit-2016-03.1 to rdkit-2017-03.1
and this solved the problem.
Thank you !
Jean-Marc
Le 19/06/2017 à 11:04, Greg Landrum a écrit :
Hi Jean-Marc,
I can't reproduce that:
In [2]: m = Chem.MolFromSmiles('CN1CCC
Hi Greg !
Unfortunately that didn't help (I delete everything in my build directory,
then):
cmake -DRDK_BUILD_INCHI_SUPPORT=ON -DBOOST_ROOT=/opt/boost_1_61_0/
-DBoost_NO_SYSTEM_PATHS=ON ..
and make as usual.
[ 62%] Linking CXX executable testReaction
../../../lib/libRDKitChemReactions.so.1.2017
Francois,
There is not a direct unambiguous physical observable that one can point to
that defines a van der Waals radius; they are looked up in tables.
The RDKit and OpenBabel are clearly using different tables.
As to which to use: there isn't really an answer to the question; it comes
down to w
Greg-
Is the RDKit currently compatible with Python3? If not, when do you expect
I could start migrating a code base that depends on the RDKit?
- dan wandschneider
(soon to be "dan *neal*schneider")
Senior Developer
Schr*ö*dinger, Inc
Portland, OR
On Sat, Jun 17, 2017 at 3:25 AM, Greg Landrum
On Jun 19, 2017, at 17:39, Dan Wandschneider
wrote:
> Greg-
> Is the RDKit currently compatible with Python3? If not, when do you expect I
> could start migrating a code base that depends on the RDKit?
I'm not Greg, but I can answer that question.
The RDKit has been available for both Python 2
Thanks, Andrew. We're planning our Python3 timeline as well, and this is
quite helpful.
- dan wandschneider
(soon to be "dan *neal*schneider")
Senior Developer
Schr*ö*dinger, Inc
Portland, OR
On Mon, Jun 19, 2017 at 8:57 AM, Andrew Dalke
wrote:
> On Jun 19, 2017, at 17:39, Dan Wandschneider
This is great! Thanks Jan.
I haven't tried it yet, but based on the GitHub README it looks like this
is only for Excel on a Windows box. Is that right, or can Mac versions of
Excel also work? And since it's come up on the mailing list recently, is
there a plan to expand to/move to Python 3 at a
Yep, Andrew is exactly right: the RDKit currently supports both Python 3 and
Python 2 and has since the 2014.09 release. Riccardo and others invested a fair
amount of work in getting us here, but it was effort that was very well spent.
-greg
From: Andrew Dalke
Hi Curt,
The add-in is based on COM automation services, so it is Windows-only to
the best of my knowledge. We chose to implement it as a COM service
since the Python code was then extremely simple and very easy to extend.
I don't have access to a Mac so I am having a hard time figuring out i
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 b
14 matches
Mail list logo