Dear All,
I have been used RDKit 2015_03_1 with self-build version of python 2.7 and
boost 1.62 on CentOS 5.11.
Now I tried to built and install 2016_09_3 in the same environment and I got 13
errors after ctest.
88% tests passed, 13 tests failed out of 112
The following tests FAILED:
Dear Rintarou,
did you check that you built boost 1.62 against your own self-built
version of Python 2.7 rather than against system Python? Alternatively,
you might be missing a Python module.
You may get more information about why, e.g., test 7 failed issuing the
command:
ctest -I 7,7 -V
Bes
Hi All,
I've got as far as 'Preserving Molecules' in the 'Getting Started with C++'
document I'm writing, and it appears that the MolPickler doesn't write
properties into the pickle. Is that right? If so, it means the molecule
name goes missing, which is an issue when putting multiple molecules
Hi Dave,
On Wed, Feb 1, 2017 at 12:04 PM, David Cosgrove
wrote:
>
> I've got as far as 'Preserving Molecules' in the 'Getting Started with
> C++' document I'm writing, and it appears that the MolPickler doesn't write
> properties into the pickle. Is that right? If so, it means the molecule
> n
Dear Paolo,
Thank you for your response.
I built boost with the following commands.
$ ./bootstrap.sh --prefix=/usr/local/boost_1_62_0
--with-python=/usr/local/bin/python --with-python-root=/usr/local
$ ./b2 threading=multi
/usr/local/bin/python is my self-built version of Python 2.7.
The co
Dear all,
I am producing rdkit conformers and writing them to pdb files but am finding
the atom indexing in rdkit is different from the written pdb. I would like this
because I want to do a substructure search (using rdkit) to give me a handle on
these atoms in the pdbfile.
Apologies if this h
Dear Susan,
If I understand what's going on correctly, you have run across the difference
between 0-based and 1-based indexing. See
https://en.wikipedia.org/wiki/Zero-based_numbering .
RDKit, like most programming libraries and languages, index based on an offset
from the beginning, so 0 mea
Thank you very much Andrew!
Indeed, I did not spot the pattern - how silly of me!
From: Andrew Dalke [da...@dalkescientific.com]
Sent: 01 February 2017 16:49
To: Susan Leung
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] Rdkit atom ind
https://iwatobipen.wordpress.com/2017/01/08/get-bit-information-with-rdkit/
George.
Sent from my giPhone
> On 26 Jan 2017, at 11:02, Gonzalo Colmenarejo
> wrote:
>
> Hi,
>
> is there a way in RDKit to retrieve the substructure(s) corresponding to a
> (hashed or unhashed) Morgan fingerprint
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