Hi Michal, Though the RDKit theoretically has many of the infrastructure pieces required to handle organometallics (though there's not a lot you can do with them once you've loaded them), the difficult part almost always ends up being finding input files that have reasonably machine-readable structures in them.
If you have some examples you can share, I'd be happy to take a look to see if I can suggest ways to read them in. Best, -greg On Wed, Sep 12, 2018 at 10:30 PM Michal Krompiec <[email protected]> wrote: > Hello, > I've been asked to analyze a dataset of organometallic compounds (provided > in SDF), but it turns out that most of them are not compatible with RDKit > (due to having pi-alkene, pi-allyl, cyclopentadienyl et al. ligands). The > structures can be correctly represented in Marvin, though. Can anybody > point me to a toolkit (or RDKit hack) that can handle these? > Best, > Michal > > ==== > Dr. Michal Krompiec > Adjunct Professor > School of Chemistry, University of Southampton > Highfield, Southampton SO17 1BJ, UK > > and > Head of Computational Modelling | Performance Materials | Early Research > and Business Development > Merck > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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