returned 1 exit status
Do you think I need to re-install rdkit? The python wrapper works fine.
Thanks again;
-Sergio
From: Greg Landrum [greg.land...@gmail.com]
Sent: Monday, July 13, 2015 10:16 PM
To: Wong, Sergio E.
Cc: rdkit-discuss@lists.sourceforge.net
Dear RDKit users;
I am trying to read a sdf file using the following code:
#includestdlib.h
#includeGraphMol/FileParsers/MolSupplier.h
#includeRDGeneral/FileParseException.h
#includeRDGeneral/BadFileException.h
#includeRDGeneral/RDLog.h
#includeGraphMol/RDKitBase.h
int main()
{
...@yahoo.com]
Sent: Monday, December 08, 2014 8:26 PM
To: Wong, Sergio E.; rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] Can't kelulize
Dear Sergio,
The lactam ring (atoms 1 2 4 6 8 10) is not really aromatic. The bonds 4-6,
6-8, 8-10 should all be single rather than aromatic in the mol2
Dear RDKit users:
I tried reading a mol2 file using the function MolFromMol2 (). The goal of my
script is to read the molecule and find 5 or 6 membered aromatic rings. First
I got the following error:
Can't Kekulize mol
The code I used is as follows:
Thanks! It worked great.
Thanks;
-Sergio
From: Nicholas Firth [nicholas.fi...@icr.ac.uk]
Sent: Monday, August 04, 2014 2:13 PM
To: Wong, Sergio E.; rdkit-discuss@lists.sourceforge.net
Subject: RE: can not read in sulfur in mol2 file
The problem isn't
Hi;
I am using RDKit_2014_03_1, on a red-hat desktop. In particular, I am
using the python bindings (python 2.4) and following the examples here:
http://nbviewer.ipython.org/github/rdkit/UGM_2013/blob/master/Notebooks/Whats_new.ipynb
Specifically I tried doing the following:
import
Hi;
I am trying to install the CDKit, and in particular, the python wrapper on a
redhat x86_64 desktop from source. The cmake command I used is:
cmake -DBOOST_ROOT=/home/wong105/usr/boost_1_47_0 -D
PYTHON_LIBRARY=/usr/lib64/python2.4/config/libpython2.4.a -D
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