Hey Guys,
i will need to have a format suitable for RMG (reaction mechanism
generator).
The format that RMG needs looks like that:
C2H6 (mol/cm3) 1.0
1 C 0 {2,S}
2 C 0 {1,S}
I have no idea how this one is called.
Hope you can help me.
Best
--
View this message in context:
http://forums.openbabel.org/How-to-convert-smiles-code-into-adjacency-list-format-tp4261000p4261000.html
Sent from the General discussion mailing list archive at Nabble.com.
------------------------------------------------------------------------------
Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex
infrastructure or vast IT resources to deliver seamless, secure access to
virtual desktops. With this all-in-one solution, easily deploy virtual
desktops for less than the cost of PCs and save 60% on VDI infrastructure
costs. Try it free! http://p.sf.net/sfu/Citrix-VDIinabox
_______________________________________________
OpenBabel-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss