Hi there at RDKit,
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 2231 2235 2251
CONECT 2237 2238 2242
Are there any obvious rdkit ways how to detect :-
0. rings
1. aromatic rings/atoms
2. double/triple bonds
3. charges (if any)
I would like to set these properties on every atom instance contained in my
RWMol - so I generate a correct molecule representation.
I assume sanitize would not clean these up for me? Correct?
Thanks,
-
Jean-Paul Ebejer
Early Stage Researcher
------------------------------------------------------------------------------
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
