Re: [Rdkit-discuss] Molecules alignment broken in rdkit 2016 ?

Perfect ! I apologies I have forgotten that list() is required in python 3 version. It work well in python 3 now. Thanks Le 24 mars 2017 16:11, "Greg Landrum" a écrit : This is just a guess but you could try doing:

Re: [Rdkit-discuss] Molecules alignment broken in rdkit 2016 ?

This is just a guess but you could try doing: AllChem.AlignMol(m2,m1,atomMap=list(zip(match2,match1))) -greg On Fri, Mar 24, 2017 at 3:34 PM, Fabrice Carles wrote: > Dear rdkit users, > > I suspect a bug in AllChem.AlignMol() for some rdkit version. > Try to run this

[Rdkit-discuss] Molecules alignment broken in rdkit 2016 ?

Dear rdkit users, I suspect a bug in AllChem.AlignMol() for some rdkit version. Try to run this notebook http://nbviewer.jupyter.org/ gist/greglandrum/4316435/Working%20in%203D.ipynb input [25] : AllChem.AlignMol(m2,m1,atomMap=zip(match2,match1)) seem to be broken for me in rdkit 2016.03 and