There is also a solution on stackoverflow for this: https://stackoverflow.com/questions/51195392/smiles-from-graph/51242251#51242251
Cheers, J. On Mon, 2 Dec 2019 at 11:28, Jan Halborg Jensen <jhjen...@chem.ku.dk> wrote: > Hi Pablo > > Have a look at the BO2mol subroutine in > https://github.com/jensengroup/xyz2mol/blob/master/xyz2mol.py > > Best regards, Jan > > On 2 Dec 2019, at 10.58, Pablo Ramos <pablo.ra...@covestro.com> wrote: > > Hello everybody, > > Bond Order matrices represent the connectivity between atoms in a > molecule. Single bonds are represented with value equal to 1, double bonds > with value equal to 2, etc. > Does anybvody know about an implementation in RDKit that allows the > convertion from Bond Order matrix format to SMILES format? > > Thank you. > > Best regards, > > *Pablo Ramos* > Ph.D. at Covestro Deutschland AG > > > <image003.png> > > > covestro.com <http://www.covestro.com/> > *Telephone* > > +49 214 6009 7356 > > Covestro Deutschland AG > COVDEAG-Chief Commer-PUR-R&D-EMEA-PMD > B103, R164 > 51365 Leverkusen, Germany > *pablo.ra...@covestro.com <pablo.ra...@covestro.com>* > > The processing of personal data is necessary to communicate and provide > our services. Read more here: privacy-information > <https://www.covestro.com/-/media/covestro/country%20sites/global/documents/Data_Privacy_Note%202018_EN> > . > Please manually add the sentence in your language* here*. Please make > sure that this link is not lost when the sentence is transferred (Copy à > Paste à “Merge Formatting”). > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
