[OpenBabel-Devel] Append molecular formula and molecular weight to SMILES format list
Dear all, I'm looking for a way to convert a series of .mol/.cdxml files into SMILES to add as a column in a .csv file (I can do it with openbabel GUI easy) but it would very helpful if I could also append molecular formula and molecular weight to SMILES format list aside from the filename tile Is it possible ? I only use the GUI... Thank you -- View this message in context: http://forums.openbabel.org/Append-molecular-formula-and-molecular-weight-to-SMILES-format-list-tp4660194.html Sent from the openbabel-devel mailing list archive at Nabble.com. -- Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot ___ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
Re: [OpenBabel-Devel] Append molecular formula and molecular weight to SMILES format list
(This question is probably better suited to openbabel-discuss rather than devel) Just type "MW formula" into the box "Append properties or descriptors to title". A list of available properties is in the menu under Plugins, Descriptors. On 16 August 2017 at 07:23, RicardoMBorges via OpenBabel-Devel < openbabel-devel@lists.sourceforge.net> wrote: > Dear all, > I'm looking for a way to convert a series of .mol/.cdxml files into SMILES > to add as a column in a .csv file (I can do it with openbabel GUI easy) but > it would very helpful if I could also append molecular formula and > molecular > weight to SMILES format list aside from the filename tile > Is it possible ? > > I only use the GUI... > > Thank you > > > > -- > View this message in context: http://forums.openbabel.org/ > Append-molecular-formula-and-molecular-weight-to-SMILES- > format-list-tp4660194.html > Sent from the openbabel-devel mailing list archive at Nabble.com. > > > -- > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > ___ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > -- Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot___ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
Re: [OpenBabel-Devel] Append molecular formula and molecular weight to SMILES format list
Found out a way to do it. Copy the list of smiles and use ChemDraw Excel to run it... -- Sent from: http://forums.openbabel.org/openbabel-devel-f960321.html -- Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot ___ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
