Just out of curiosity - did the Molcore project fly eventually?
(
http://baoilleach.blogspot.com/2009/08/molcore-new-beginning-for-openbabel-and.html
)
Doesn't seem so from the links in NoB post...
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Your file othermol.sdf was a proper sdf file but the molecules all had a
title . The use of the delimiter string as a title is not good
practice and confused OpenBabel. I'll see if I can correct this, but if
you change the titles to Mol1, Mol2, etc. and name PatternMol, the
command below
Are you compiling the release (i.e. the .tar.gz) or the development
version (from SVN)? If the development version, then you need Swig 2.0
at least:
-- Found SWIG: /usr/bin/swig (found version 1.3.31)
-- SWIG version is 1.3.31
-- SWIG version 2.0.0 exactly is required
- Noel
On 24 January 2011
Hi Noel
I didn't have this problem on 7 December on my Linux system. However,
I did the necessary installations (SWIG 2 and PCRE to install SWIG)
and it installed OK with the following caveats:
* Everything compiled OK, but at the installation stage I had to setup
a symbolic link in one
On 25 January 2011 13:31, Ken Smith k.w.sm...@qub.ac.uk wrote:
Hi Noel
I didn't have this problem on 7 December on my Linux system. However, I did
the necessary installations (SWIG 2 and PCRE to install SWIG) and it
installed OK with the following caveats:
* Everything compiled OK, but at
Hi Noel
I'm using the development code (because of previous issues with SMILES
and extra hydrogens being added to my alkali metal atom InChIs).
The Linux install was done on 7 December. I'd tell you the exact
revision, but unfortunately I trashed it this morning!
The Mac code was
Dear all,
Using pybel, I would like to generate a smarts with explicit H before
doing a substructure search.
Actually, I'm seeking analogs of a reference molecule - let's say HO-CH2-NH2.
I want to keep the HO-CH2 part (the scaffold).
I delete the NH2 and generate the smarts for HO-CH2 (and I
Dear All,
Thank you Chris for your help. It works well after removing .
I am curious to know what goes behind the open babel program. In particular, I
want
to understand two things
1. How FP2 is generated and what each digit in FP2 stands for.
2. How two FP2's are compared and Tanimoto
