Don, On Wed, Jun 8, 2011 at 1:58 AM, Donald Keidel <[email protected]> wrote: > > My question is the following. When I have the RDKit mol object, can I > Get the property M RGP or Set it to something different? Or should I > deal with this information as a string and write it out to a new sdf if > I want to change some numbers on the M RGP line? >
As Eddie said in an earlier reply, the RGP information should be available from the atoms themselves using the atoms' GetProp() method and the "_MolFileRLabel" property. As Eddie also pointed out, there seems to be a bug in the way this information is stored on the atoms, so it's not currently retrievable from python. I'll fix this. At the moment the values of _MolFileRLabel are not written to the ouput mol block, so if you were to change them, those changes also will not be written out. I will fix this as well. -greg ------------------------------------------------------------------------------ EditLive Enterprise is the world's most technically advanced content authoring tool. Experience the power of Track Changes, Inline Image Editing and ensure content is compliant with Accessibility Checking. http://p.sf.net/sfu/ephox-dev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
