Re: [Rdkit-discuss] Using the bitsPerPoint argument of ShapeTanimotoDist

Hi Lewis, This looks odd to me as well, but I don't have a quick answer to explain/account for it. I'll try and take a look in the near future. -greg On Wed, Jul 21, 2021 at 11:57 PM Lewis Martin wrote: > Hi RDKit, > How does one input the number of bits to the ShapeTanimotoDist function? >

Re: [Rdkit-discuss] Does input format matter?

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 SMI

Re: [Rdkit-discuss] Maximum Common Substructure using SMARTS

On Fri, Jul 23, 2021 at 4:53 AM Paolo Tosco wrote: > > # here there seems to a be a bug with the 2D depiction, but that's another > story > > template > > [image: image.png] > > Just a quick thing: I don't know if this is supposed to be a bug or a feature, but I noticed that this seems to be cau

[Rdkit-discuss] Does input format matter?

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