It depends what you need it for, but if you want a more realistic conformational analysis instead, CREST is the tool of choice. https://xtb-docs.readthedocs.io/en/latest/crest.html Best, Michal
On Tue, Dec 17, 2019 at 16:26 topgunhaides . <sunzhi....@gmail.com> wrote: > Hi guys, > > Can anyone tell me more about the "maxAttempts" option in > "EmbedMultipleConfs"? > > In the documentation, it says " maxAttempts: the maximum number of > attempts to try embedding". > Dose it mean the "maximum number of attempts" to generate each conformer > or to generate the total number of conformers specified by "numConfs"? Or > something else? > I need to generate a huge amount of conformers for each molecule, so I > want to know what is the proper "maxAttempts" to reach a balance between > accuracy and cost. > Thank you! > > Best, > Leon > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
