Re: [Rdkit-discuss] Announce: RDKit for Excel.

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

Re: [Rdkit-discuss] The RDKit and Python3

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

Re: [Rdkit-discuss] Announce: RDKit for Excel.

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

Re: [Rdkit-discuss] The RDKit and Python3

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

Re: [Rdkit-discuss] The RDKit and Python3

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

Re: [Rdkit-discuss] difference in VdW radii between Open Babel 2.3.2 and rdkit 201503

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

Re: [Rdkit-discuss] Installation woes: Ubuntu 16.04, Boost 1.61, and RDKit not living so peacefully together after all ...

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

Re: [Rdkit-discuss] SMILES, explicit H and chirality

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 =

Re: [Rdkit-discuss] SMILES, explicit H and chirality

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]:

[Rdkit-discuss] SMILES, explicit H and chirality

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

Re: [Rdkit-discuss] Installation woes: Ubuntu 16.04, Boost 1.61, and RDKit not living so peacefully together after all ...

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

Re: [Rdkit-discuss] Installation woes: Ubuntu 16.04, Boost 1.61, and RDKit not living so peacefully together after all ...

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: