On 09/05/12 17:08, Shya Biswas 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.
I believe that this is supposed to work:
cprodrg XYZIN mol.smi XYZOUT mol.pdb LIBOUT mol.cif << !
MINI PREP
END
!
(it went boom when I tried it though - but perhaps you can compile it
better - or otherwise make it work. I should add, for balance, that I
use MDL molfiles with cprodrg and they work considerably more robustly).
Paul.
