Hi,
I have it working now. Two problems were causing the errors.
1) I hadn’t fully purged the RDKit libraries from an earlier apt-get
install.
2) I had assumed that LD_LIBRARY_PATH being set in the usual places (such
as ~/.bashrc) would work.
It seems Ubuntu has a “feature”
update the bug report and work on tracking down the wrong problem
That's how I sometimes do it too... ;)
Igor
On Wed, Feb 18, 2015 at 12:35 PM, Greg Landrum greg.land...@gmail.com
wrote:
Yep, you guys are right.
I diagnosed that too quickly.
Thanks for pointing out the mistake.
I'll
Yep, you guys are right.
I diagnosed that too quickly.
Thanks for pointing out the mistake.
I'll update the bug report and work on tracking down the wrong problem
-greg
On Wed, Feb 18, 2015 at 4:58 PM, Markus Sitzmann markus.sitzm...@gmail.com
wrote:
I agree with John, the InChI for mol1 and
On Wed, Feb 18, 2015 at 7:01 PM, Igor Filippov igor.v.filip...@gmail.com
wrote:
update the bug report and work on tracking down the wrong problem
That's how I sometimes do it too... ;)
I'll leave it as an exercise to the reader to decide if that was
intentional, the fault of auto-correct,
This message was not meant for the rdkit discussion list. Kindly ignore
it and sorry for the inconvenience.
On 18.02.2015 16:50, Jessica Krause wrote:
Hey,
also du ahst es bestimmt schon selber gesehen aber deine Email ging im
RDKit Verteiler rum :)
Hat also geklappt!
On 17.02.2015
Hey,
also du ahst es bestimmt schon selber gesehen aber deine Email ging im
RDKit Verteiler rum :)
Hat also geklappt!
On 17.02.2015 17:21, rdkit-discuss-requ...@lists.sourceforge.net wrote:
Send Rdkit-discuss mailing list submissions to
rdkit-discuss@lists.sourceforge.net
To
I agree with John, the InChI for mol1 and mol2 should be
http://cactus.nci.nih.gov/chemical/structure/O=C(NCCc1c1)[C@H]1CC[C@H](Cn2c(O)nc3c3c2=O)CC1/stdinchi
Hi Greg,
I believe it's an RDKitMol - InChI issue rather than InChI - RDKitMol.
The correct InChI (below) is different from that in the iPython listing.
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