Your responses are tantalizing. In what way are the files not correct?
As Garib says, the N+ is not chiral (and hence @ should not be needed).
Paul.
On 09/05/12 20:13, Shya Biswas wrote:
does not give correct files needed to insert special symbol @ after N+
Shya
On Wed, May 9, 2012 at 2:57 PM, Pavel Afonine <[email protected]
<mailto:[email protected]>> wrote:
Shya,
Elbow command:
phenix.elbow --smiles="O=C(C[N+]23CN1CN(CN(C1)C2)C3)c4cccc5ccccc45"
will give you CIF and PDB files. I just tried, it took 5 minutes
to calculate them on my mac.
Pavel
On Wed, May 9, 2012 at 9:08 AM, Shya Biswas <[email protected]
<mailto:[email protected]>> wrote:
Hi all,
I am having trouble generating a pdb and cif file from the
following smiles string:
O=C(C[N+]23CN1CN(CN(C1)C2)C3)c4cccc5ccccc45
Prodrg fails to run when i draw the molecule in JME editor was
wondering if anyone knows a better program which does this
kind of job.
thanks in advance,
shya
