Are you starting with an integral molecular weight or an experimentally determined value, perhaps even a set of values from mass spec?
If it's an integral value then, if you are willing to settle for known compounds, it might not be too hard. You could derive a bunch of empirical formulas consistent with that molecular weight, given a list you would supply of allowed elements. Then you could simply look up known compounds with those formulas. Actually, you could probably just look up the known compounds with the specified molecular weight. If it's a high-precision experimentally determined average molecular weight, you could rule out some empirical formulas because many empirical formulas would be inconsistent with the elements' known isotopic ratios. If you are looking at high-res mass spec data, you could be even more precise. If you are actually trying to propose structures de-novo, that is a much harder problem, per the Rdkit discussion thread cited by Nils. It probably still makes sense to proceed via empirical formulas as an intermediate result, but that would be a small fraction of the work it would take to get you there. Going from empirical formulas to all consistent structures is the hard part, and if you insist on stable structures or readily synthesizable structures, that makes it harder. -P. On Thu, Jan 7, 2021 at 2:06 PM BOURG Stephane <stephane.bo...@cnrs.fr> wrote: > Dear all, > > > > I'm looking for a tool that can generate chemical structures from the > molecular weight of the compound. > > Do you know RDKit functions or other tools able to offer that service ? > > > > Best regards, > > > > > > > > Stéphane BOURG, Ph. D. > > Equipe Bioinformatique Structurale et Chémoinformatique (SBC) > > > > Institut de Chimie Organique et Analytique (ICOA) > > UMR CNRS-Université d’Orléans 7311 > > Pôle de Chimie > > Rue de Chartres – BP 6759 > > 45 067 Orléans Cedex 2 > > > > Tél : +33 (0)2 38 49 45 89 > > E-mail : stephane.bo...@cnrs.fr > > > > > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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