Thanx alot for the reply. It was a great help to me.
Prasun
PRASUN (ASHOKA)
Desire + stability = Resolution
Resolution + Hard work = Success
On Tue, Dec 18, 2012 at 11:02 AM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> the atom type should be 'Car' as it is for Benzene molecule.
>
> the atom type should be 'Car' as it is for Benzene molecule.
> thanx a lot
Your molecule is an 18 electron species -- Cyclooctadecanonaene or [18]annulene.
Open Babel does not consider annulenes above 14 atoms as aromatic. The limit is
in place, partly due to performance reasons, and partly be
Sorry for not specifying exactly what I want.
the atom type should be 'Car' as it is for Benzene molecule.
thanx alot
PRASUN (ASHOKA)
Desire + stability = Resolution
Resolution + Hard work = Success
On Tue, Dec 18, 2012 at 2:10 AM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > AN
I see. But even if I just type "obminimize", it says the following:
forcefields is not a recognized plugin type. Those with instances of
sub-types loaded are:
formats
ops
So apparently something is missing.
I do have Eigen-3.1.2. The following are the other optional packages that I
used when com
On 17/12/2012 20:38, Geoffrey Hutchison wrote:
>
> On Dec 17, 2012, at 2:52 PM, Kirk Simmons wrote:
>
>> Perhaps I am just confused, but I have recently downloaded and installed
>> OpenBabel v2.3.2. I noticed that unlike the OpenBabel 2.3.1 and earlier
>> installs there are no directories "data
> ANULENE is an aromatic molecule. To my surprise OpenBabel is giving C2 atom
> type to every carbon atom. Molecule is ~planar.
> Please help me out in rectifying the problem (if there is any).
So what is your question? Every atom should be sp2 carbon = C2.
Best regards,
-Geoff
--
On Dec 17, 2012, at 2:52 PM, Kirk Simmons wrote:
> Perhaps I am just confused, but I have recently downloaded and installed
> OpenBabel v2.3.2. I noticed that unlike the OpenBabel 2.3.1 and earlier
> installs there are no directories "data", "doc" and "examples".
What platform are you using?
Perhaps I am just confused, but I have recently downloaded and installed
OpenBabel v2.3.2. I noticed that unlike the OpenBabel 2.3.1 and earlier
installs there are no directories "data", "doc" and "examples". I am
trying to edit the definitions of the MACCS smarts patterns in MACCS.txt
file. Thi
Dear all
I have a small molecule named ANULENE (File attached in the cif format). I
am trying to generate the molreport which gives the information about the
atom type of the molecule with other many informations.
ANULENE is an aromatic molecule. To my surprise OpenBabel is giving C2 atom
type to
