On Sep 7, 2012, at 1:19 PM, Fabian Dey wrote:
> Thanks , the SD file I was talking about was downloaded from the PDB
> (ligands).
Perhaps email them and let them know that they may have a problem in
their output generation? I don't think there's supposed to be a CL
there. The SD spec says that the atom symbol field is:
entry in periodic table or L for atom list, A, Q, * for
unspecified atom, and LP for lone pair, or R# for Rgroup label
Andrew
[email protected]
------------------------------------------------------------------------------
Live Security Virtual Conference
Exclusive live event will cover all the ways today's security and
threat landscape has changed and how IT managers can respond. Discussions
will include endpoint security, mobile security and the latest in malware
threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
