Hi Jim,
Could you use the 'NOT' logical operator (!) in combination with recursive
SMARTS to eliminate the cross-matches?
Cheers,
Dante
On Tue, Sep 19, 2017 at 9:13 AM, James T. Metz via Rdkit-discuss <
rdkit-discuss@lists.sourceforge.net> wrote:
> Hello,
>
> Is it possible to
On Wed, Nov 18, 2015 at 1:13 PM, Dante <dante.esgrimi...@gmail.com> wrote:
> Hi all,
>
> I have run across some errors when attempting to use RunReactants on
> molecules with specified stereochemistry, as show in the below two example
> cases:
>
> I notice that the same
ent call last):
File "", line 1, in
RuntimeError: Invariant Violation
>>> mol = AllChem.MolFromSmiles('OCC1OC(O)C(O)C(O)C1O')
>>> mol = AllChem.AddHs(mol)
>>> rxn.RunReactants([mol])
((,),)
Would anyone be able to shed light on why this might be occurring?
/libutil.so.1
(0x7fec6abbe000)
/lib64/ld-linux-x86-64.so.2 (0x7fec6cedb000)
Is there a the wrong version of something being pointed to here? Thanks in
advance, I'm afraid my Ubuntu knowledge isn't very good...
Dante
On Tue, Feb 10, 2015 at 11:08 PM, Greg Landrum greg.land
Reinstalled and
import rdkit.Chem
seems to work fine. Still fails a bunch of tests but it seems to work
alright regardless.
On Wed, Feb 11, 2015 at 2:02 PM, Dante dante.esgrimi...@gmail.com wrote:
The RDKit so files seem to be in the correct place, in /usr/lib/...they
dont have dates
Hello,
I am trying to install rdkit on Ubuntu 14.04, and am building from source
so I can get the inchi functionality. When I run make, I get:
[ 24%] Building CXX object
Code/GraphMol/SmilesParse/CMakeFiles/SmilesParse.dir/smiles.tab.cpp.o
smiles.yy:25:1: warning: YYDEBUG redefined
In file
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