Dear RDKit users, Interpreting the default sanitization order (in http://www.rdkit.org/docs/RDKit_Book.html), I assume that SetAromaticity must be preceded with Kekulization (otherwise, why to Kekulize at all if atoms and bonds are to be marked as aromatic anyway). However, I wonder if any of the other sanitization steps, or e.g. any stereochemistry-related operations are dependent on Kekulization as well? The bottom line question is, if I read in a molfile that has reliable aromatic bonds (e.g. it has gone through successful default sanitization procedure previously), can I just mark the corresponding atoms as aromatic and then skip both Kekulization and SetAromaticity steps, without having anything important missing?
Thanks in advance! Juuso ps. The underlying reason for the whole mess is that some aromatic-N containing molecules require the "sanifix4" correction (from this post http://www.mail-archive.com/[email protected]/msg01901.html), which I can't use from C++ side obviously. Wonder if there is any better solutions to this? ------------------------------------------------------------------------------ Developer Access Program for Intel Xeon Phi Processors Access to Intel Xeon Phi processor-based developer platforms. With one year of Intel Parallel Studio XE. Training and support from Colfax. Order your platform today. http://sdm.link/xeonphi _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
