Le 17/11/2016 à 18:01, David Cosgrove a écrit : > Hi All, > > I'm currently working on transferring the 2 Python functions > GenerateDepictionMatching2DStructure and the 3D equivalent into the C++ > core so they will be available to all users of the toolkit. Can anyone > supply example test cases for me? In particular, I would appreciate > examples of the 2D version using the optional referencePattern argument, > and, for the 3D version, examples where it works well and less well. > SMILES and/or SDFs would be enough, but if you have pictures of the > output and/or comments on them, that would be a bonus. > > Many thanks, > Dave
Dear Dave, thanks a lot for the move. One thing which is not very well handled in rdkit (and elsewhere) is carbohydrates. Since you are moving things, do you want test scenarios and examples to adjust it? For instance "classical" representations of carbohydrates: https://en.wikibooks.org/wiki/File:Chairenvelopeboat*.png or better : http://oregonstate.edu/instruct/bb450/450material/stryer7/11/figure_11_07.jpg Actually they look pretty flat in rdkit, unfortunately. This is also true in pubchem for instance : https://pubchem.ncbi.nlm.nih.gov/compound/D-glucose Sorry for this off-topic demand, but if there is room for improvements, I would be intersted :-) Best, Stéphane -- Assistant Professor in BioInformatics, UFIP, UMR 6286 CNRS, Team Protein Design In Silico UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322 Nantes cedex 03, France Tél : +33 251 125 636 / Fax : +33 251 125 632 http://www.ufip.univ-nantes.fr/ - http://www.steletch.org ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
