On Thursday, March 24, 2011, Uwe Hoffmann <[email protected]> wrote: > 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. >
Uwe has hit the nail on the head: earlier versions of the RDKit did not do anything with the reference molecule that was passed in. This was a bug fix that didn't make it into the release notes (because when I found the problem I just smacked myself on the forehead and immediately fixed it.). Sorry for the confusion, -greg ------------------------------------------------------------------------------ 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
