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Jean-Paul Ebejer
Early Stage Researcher
On 9 July 2012 09:23, JP jeanpaul.ebe...@inhibox.com wrote:
On 6 July 2012 21:07, Paul Emsley paul.ems...@bioch.ox.ac.uk wrote:
On 06/07/12 10:27, JP wrote:
The SMILES is in fact, a wget call away - since
Hi JP,
Not sure if this is of any help. If it's an pdb file from rcsb or an
in-house one where you have a corresponding smiles available maybe you
could use this information to properly setup the bond types using bond
matches? I know the components.cif file still has quite a few errors -
however,
Steifl -- that is a really crafty and less painful way how to go about it.
The SMILES is in fact, a wget call away - since I am processing PDB
deposited structures.
http://www.rcsb.org/pdb/rest/describeHet?chemicalID=NAG
Of course, this approach is not generally applicable (and for this you'd
On Fri, Jul 6, 2012 at 10:27 AM, JP jeanpaul.ebe...@inhibox.com wrote:
Steifl -- that is a really crafty and less painful way how to go about it.
The SMILES is in fact, a wget call away - since I am processing PDB
deposited structures.
http://www.rcsb.org/pdb/rest/describeHet?chemicalID=NAG
On 06/07/12 10:27, JP wrote:
Steifl -- that is a really crafty and less painful way how to go about
it.
The SMILES is in fact, a wget call away - since I am processing PDB
deposited structures.
http://www.rcsb.org/pdb/rest/describeHet?chemicalID=NAG
It is not clear to me how the SMILES
Hi JP,
On Thu, Jul 5, 2012 at 7:07 PM, JP jeanpaul.ebe...@inhibox.com wrote:
I generate a RWMol instance from the HETATM portion of a PDB file. My atoms
are currently only joined by a single bond as defined in the connect portion
of the pdb file, e.g.
CONECT 2235 2234 2236
CONECT 2236
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