Re: [Rdkit-discuss] Fragmentation

Dear Evgueni, Thanks for the contribution. I am travelling at the moment, but I will try to find some time review the code over the next few days. Best Regards, -greg

Re: [Rdkit-discuss] Fragmentation

Bug found and fixed. 2009/8/13 Evgueni Kolossov > Sorry - forgot to fix one more things. > Now it's final. > > > Regards, > Evgueni > > 2009/8/13 Evgueni Kolossov > >> Sorry - forgot that anion in nitro group and perchlorate can be affected - >> fixed now. >> >> Regards, >> Evgueni >> >> 2009/8

[Rdkit-discuss] 2D depiction problem

I've just installed RDKIt and everything seems to have gone fine. But..when i run the example code given in the wiki for creating 2d pictures i get an error with cairo Line37 of cairocanvas.py stride=cairo.ImageSurface.format_stride_for_width (cairo.FORMAT_ARGB32, AttributeError:type object '

Re: [Rdkit-discuss] Fragmentation

Sorry - forgot to fix one more things. Now it's final. Regards, Evgueni 2009/8/13 Evgueni Kolossov > Sorry - forgot that anion in nitro group and perchlorate can be affected - > fixed now. > > Regards, > Evgueni > > 2009/8/13 Evgueni Kolossov > > Hi Greg, >> >> I have enclosed files for class

Re: [Rdkit-discuss] Fragmentation

Sorry - forgot that anion in nitro group and perchlorate can be affected - fixed now. Regards, Evgueni 2009/8/13 Evgueni Kolossov > Hi Greg, > > I have enclosed files for class CSalts which is doing salt stripping. > The main function (StripSalt) taking a few arguments: > - RDKit::ROMol & mol -

Re: [Rdkit-discuss] Fragmentation

Hi Greg, I have enclosed files for class CSalts which is doing salt stripping. The main function (StripSalt) taking a few arguments: - RDKit::ROMol & mol - the molecule of interest - std::vector & vSalts - smiles strings from the salt dictionary - bool bRemoveSmallest - if it true than only bigges