Re: [Joelib-devel] going chiral?

[<we...@in...>]

Hello Henrik,
> are you thinking about implementing chiral-capabilities into joelib as soon as possible? You need help for that purpose?
Any help would be great ! I've an long additional wish list :-)

Some parts are already available --> Take a look at:

1. joelib/src/joelib/smiles/SmilesParser:1056
for @ and @@

2. joelib/src/joelib/molecule/JOEMol:2767 in method findChiralCenters()
uses GraphPotentials (see API docu under joelib/src/joelib/desc/types)

3. joelib/src/joelib/molecule/JOEAtom:1980 in method isChiral()

Mail to the developer mailing list, if you have further questions. 
Because i can not handle all open fronts, i would be glad if you would
adapt JOELib for your needs and if you would help me with the development.

Now some additional comments:
1. JOELib has no direct 2D layout facility. It uses the CDK layout tool, 
but this could be eventually a problem with chiral centers (i've never 
evaluated that).

2. I'm not sure about the uniqueness of the SMILES patterns generated by 
JOELib (must be evaluated). If you need a unique (re)numbering i could 
offer you the Morgan-Agorithm code WITH solving renumbering ties (some 
students work) !!!

> Regards,
> henrik
Regards, Joerg


-- 
Dipl. Chem. Joerg K. Wegner
Univ. Tuebingen, Computer Architecture, Sand 1, D-72076 Tuebingen, Germany
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E-Mail: mailto:we...@in...
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