Hi all, I've been trying to ensure that 2D stereo perception works fine for PubChem molecules.
There are a number of possible conventions for representing tetrahedral stereochemistry in 2D formats. However, I'm no evidence that anyone uses anything other than the "tip only" convention - that is, stereobonds only define stereochemistry at their 'thin' end (the >From atom of the bond). This is a heads-up to say that Open Babel will now assume this on reading (it previously followed the "both ends" convention). If someone comes forward showing that other conventions are actually being used 'in the wild', then we can consider adding options to enable them, but until then I don't think it makes sense to go out of our way to support other conventions. Regards, Noel ------------------------------------------------------------------------------ Oracle to DB2 Conversion Guide: Learn learn about native support for PL/SQL, new data types, scalar functions, improved concurrency, built-in packages, OCI, SQL*Plus, data movement tools, best practices and more. http://p.sf.net/sfu/oracle-sfdev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
