Dear Greg, we have started using RDKit today. We would like to use RDKit to perceive bond types, even for topological molecules without 3D coordinates. We tried to do this by creating an RWMol object for methane consisting of one carbon and four hydrogen atoms, with four C-H bonds all of type Bond::UNSPECIFIED. The atoms do not have 3D coordinates, so this is a topological model. We then called sanitizeMol() and constructed an ROMol from the RWMol. When we then wrote the smiles representation of the ROMol to screen, however, the bond types were still Bond::UNSPECIFIED.
Any thoughts? Best wishes, -- Dr Jacco van de Streek Senior Scientist Avant-garde Materials Simulation Freiburg im Breisgau, Germany ------------------------------------------------------------------------------ Create and publish websites with WebMatrix Use the most popular FREE web apps or write code yourself; WebMatrix provides all the features you need to develop and publish your website. http://p.sf.net/sfu/ms-webmatrix-sf _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
