@BioInorgChem_UW @Angelo_Frei @kmjablonka @rapodaca @Nfdi4Chem Do you all have some examples of molecular graphs which fail to be canonicalized by RDKit, etc? FWIW, Open Babel optionally supports InChI's canonicalization, which is not Morgan-based but Nau
@jchodera @openforcefield @SternChaya @baoilleach @OpenBabel_org Well, the paper has been out for a while: https://t.co/nqmTX4SQfT I don't know if @dr_greg_landrum has implemented in @RDKit_org - but it's pretty easy if the toolkit implements InChI.
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI https://t.co/blln8xkWo8
RT @ChemConnector: @eawRDM A very relevant paper from @jcheminf and @baoilleach that would be worth reading re. SMILES and InChI https://t…
RT @ChemConnector: @eawRDM A very relevant paper from @jcheminf and @baoilleach that would be worth reading re. SMILES and InChI https://t…
RT @ChemConnector: @eawRDM A very relevant paper from @jcheminf and @baoilleach that would be worth reading re. SMILES and InChI https://t…
@eawRDM A very relevant paper from @jcheminf and @baoilleach that would be worth reading re. SMILES and InChI https://t.co/kwum7oxX8s
@janhjensen obabel -H smi showed inchified smiles. paper here: https://t.co/TvG8Y6CY8p
Universal SMILES, 勉強になります http://t.co/4PECVOkCuo http://t.co/pWsHRmaYvP
Reading: Using the InChI to canonicalise SMILES http://t.co/z8QCbJV8 @baoilleach summarises his recent #JCheminf paper http://t.co/oqSXXT1q
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI http://t.co/wgQRbqRd
New research in #JCheminf 'Towards a Universal SMILES representation - Standard method to generate canonical SMILES...' http://t.co/oqSXXT1q
RT @rapodaca: Canonical SMILES via InChI http://t.co/itKmOZo2 by @baoilleach
Canonical SMILES via InChI http://t.co/itKmOZo2 by @baoilleach