Hi, Am 24.03.2011 15:20, schrieb James Davidson:
> I am guessing that something has changed that means a reference > structure is now a requirement(?) Previously I had been just passing in > 0 - which I had assumed meant "don't bother trying to align to anything; > just try and make a tidy 2D representation that looks like the 3D > arrangement". > > I must confess I was not 100% sure what the reference option was, but > was fairly happy in my ignorance while I could successfully pass 0 in! > However, now I find that I have to pass a mol type in - I think now > doing: > >>>> AllChem.GenerateDepictionMatching3DStructure(mol, mol) I think AllChem.GenerateDepictionMatching3DStructure(mol, mol) is identical to the former call AllChem.GenerateDepictionMatching3DStructure(mol, -1), because the second parameter (reference) was ignored formerly and the first parameter (mol) was used instead. regards Uwe ------------------------------------------------------------------------------ Enable your software for Intel(R) Active Management Technology to meet the growing manageability and security demands of your customers. Businesses are taking advantage of Intel(R) vPro (TM) technology - will your software be a part of the solution? Download the Intel(R) Manageability Checker today! http://p.sf.net/sfu/intel-dev2devmar _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
