Hi list, I'm looking for a way to store a molecular structure and it's conformers as a string, so I figured I'd look through the support openbabel formats and try to find a standard one that supports conformers. Explicit specification of bonds is another requirement that is causing issues. A quick grep reveals that the formats below have some level of support for conformers, however, none really seem ideal:
abinitformat.cpp -- No explicit bonding specification dlpolyformat.cpp -- conformers are really forces (eep!) gamessformat.cpp -- No explicit bonding gaussformat.cpp -- No explicit bonding on read smilesformat.cpp -- No coordinates xsfformat.cpp -- No bonding xtcformat.cpp -- No bonding This seems like something that someone may have encountered before, so I figured I'd ask before rolling my own solution/attempting to patch the cml reader/writer. Does anyone know of a way to store both bonding and conformer data using openbabel? Storing as a string is optional, any sort of serialization method would do. Thanks, Dave ------------------------------------------------------------------------------ 10 Tips for Better Server Consolidation Server virtualization is being driven by many needs. But none more important than the need to reduce IT complexity while improving strategic productivity. Learn More! http://www.accelacomm.com/jaw/sdnl/114/51507609/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
