At 09:59 13/12/2005, Nina Jeliazkova wrote:
Greetings,
I would like to ask if there is a way to store in CML a nonspecific structure
(i.e. - any structure which contains a repeating group where repeat count is
not fixed).
By "structure" do you mean chemical structure or generic data
structure? If you mean the former (such as -(CH2CHCl)n- then there
isn't at present. We are working on polymer informatics here but we
haven't formulated definite rules yet. The difficulty is that the
representation has to be supportable in software - it is relatively
easy to *design* structures that support this but not so easy to
create the complete software - among the questions are:
- should the structures be explicitly enumerated?
- what ids should the atoms have?
- how are the bonds between the units represented
- how are branched polymers represented?
- is the resulting structured deterministically generatable
When there is an InChI for polymers we shall definitely look carefully at that.
I can't promise rapid progress here but it could be useful to know
what you were interested in doing.
P.
However
If it is not possible in CML, is there CDK support (beside Polymer class)?
Regards,
Nina
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Assoc. Prof. Dr. Nina Nikolova-Jeliazkova
* * Institute for Parallel Processing
* * Bulgarian Academy of Sciences
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* The Bulgarian NREN * 1113 Sofia, Bulgaria
* * Tel: +359 886 802011
* * ICQ: 10705013
http://www.ist.bg www: http://ambit.acad.bg/nina
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