Re: [Rdkit-discuss] From MW to structure

2021-01-07 Thread Peter S. Shenkin
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 consiste

Re: [Rdkit-discuss] From MW to structure

2021-01-07 Thread Nils Weskamp
Dear Stephane, you may want to take a look at this older thread: https://sourceforge.net/p/rdkit/mailman/rdkit-discuss/thread/8b455d6f-7817-5046-1f72-449954132621%40gmx.net/#msg37036275 Starting from just a molecular weight instead of a sum formula is probably not making things easier. Hope

[Rdkit-discuss] From MW to structure

2021-01-07 Thread BOURG Stephane
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) Institu