Hi,
Thanks for your previous response. Now I am working on
.mol2 files.the code is like that---
1. IAtomContainer ac = (IAtomContainer)v.get(0);
2. int natom = ac.getAtomCount();
3. int nbond = ac.getBondCount();
4. IAtom ele = ac.getAtomAt(3);
5. System.out.println(ele);
after execution i got the O/P as follows---
Atom(33018164, C, H:0, SP:0, 2D:[null], 3D:[(-0.6525, -0.3973, 0.0)],
Fract3D:[n
ull], C:0.0, FC:0, AtomType(C.3, MBO:0.0, BOS:0.0, FC:0, H:3, NC:-2147483648, CR
:0.0, VDWR:0.0, EV:-2147483648, Isotope(0, EM:-1.0, AB:-1.0, Element(C, ID:C4, A
N:0))))
now i want to take the o/p in a string form in my program or,i want to retrieve
Element(C, ID:C4, AN:0) only....
i am waiting for your reply...
thank you.
---------------------------------
Heres a new way to find what you're looking for - Yahoo! Answers -------------------------------------------------------------------------
Take Surveys. Earn Cash. Influence the Future of IT
Join SourceForge.net's Techsay panel and you'll get the chance to share your
opinions on IT & business topics through brief surveys - and earn cash
http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user
