Hi Leon, The results of EmbedMultipleConfs() have a random component and are atom-order dependent. The first of these will cause you to get different results across runs even if you use exactly the same molecule unless you set the random number seed. The atom-order dependance means that if the SMILES and SDF have different atom orderings you would get different conformers even if you set the same random number seed. If the atom orderings are the same, however, you should get the same results.
I hope this helps, -greg On Mon, Jul 26, 2021 at 5:04 PM topgunhaides <sunzhi....@gmail.com> wrote: > Hi guys, > > By calling "EmbedMultipleConfs", are different results expected by > changing from one input format to another? Like change it from a SDF (with > 3D coordinates) to a SMILES string? > Thank you! > > Leon > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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