RE: [Joelib-devel] going chiral?

[henrik k. <hen...@mo...>]

Two more notes/questions:

* uniqueness of the SMILES patterns
do you think here about a 'normalization' like the one in daylight?

Can give me a hint where to look at in the SMARTS-parser where the =
chiral-information is read in?

Regards,
henrik

dr. henrik kuhn
new technologies
morphochem AG
gmunder str. 37-37a
81379 muenchen

tel. ++49-89-78005-0
fax  ++49-89-78005-555

hen...@mo...
http://www.morphochem.de

-----Original Message-----
From:	J=F6rg K. Wegner [SMTP:we...@in...]
Sent:	Monday, December 02, 2002 10:24 AM
To:	hen...@mo...; joe...@li...
Subject:	Re: [Joelib-devel] going chiral?

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.=20
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=20
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=20
offer you the Morgan-Agorithm code WITH solving renumbering ties (some=20
students work) !!!

> Regards,
> henrik
Regards, Joerg


--=20
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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