Re: [Rdkit-discuss] Mapping back Maximum Common Subgraph

On Thu, Feb 25, 2016 at 2:16 AM, Brian Kelley wrote: > It is hard to tell if this is a bug or not, however: > > atomCompare=rdFMCS.AtomCompare.CompareAny, > bondCompare=rdFMCS.BondCompare.CompareAny, > > Means that any atom matches

[Rdkit-discuss] Mapping back Maximum Common Subgraph

Hi There, I have calculated the Maximum Common Subgraph (MCS) between the attached mol2 molecules. The MCS seems to be successfully found but if I try to map it back to the original molecules I cannot found the common subgraph in one of the two molecule. My script is: from rdkit import Chem

Re: [Rdkit-discuss] Windows 7 ImportError: DLL load failed

Hi Nico, On Wed, Feb 24, 2016 at 1:03 AM, Nico Cantone wrote: > Thanks for your reply! I did not have %PYTHONPATH% or %RDBASE% defined, > and the qtconsole I used is installed in the same environment as rdkit. > Until your reply, I had only tried to import Chem using

Re: [Rdkit-discuss] Compiling git RDKit on Mac OS X

Moving on... Now I get the message (see below). What's the difference? In the Release-based link.txt we have: -install_name /Users/pemsley/autobuild/b-e-l/rdkit-Release_2015_03_1/build/lib/libSLNParse.1.dylib In the git-based link.txt we have: -install_name @rpath/libSLNParse.1.dylib Is