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
Tel. (+49/0) 7071 29 78970, Fax (+49/0) 7071 29 5091
E-Mail: mailto:we...@in...
WWW: http://www-ra.informatik.uni-tuebingen.de
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