I made the last of the code changes. The public API now uses RDKit-style mixedCase parameters instead of PEP 8-style underscore_names.
On Sep 25, 2012, at 4:44 AM, Greg Landrum wrote: > Is there a python documentation generator that can process that and do > something sensible with it? If so, I'm fine with it. If not, then > maybe the @type bits can be combined into the @param somehow (yes, it > would just be text then). That was the theory. I've looked it over and greatly improved the documentation by removing that autodoc section and using prose, like: """Find the maximum common substructure of a set of molecules In the simplest case, pass in a list of molecules and get back an MCSResult object which describes the MCS: >>> from rdkit import Chem >>> mols = [Chem.MolFromSmiles("C#CCP"), Chem.MolFromSmiles("C=CCO")] >>> from rdkit.Chem import MCS >>> MCS.FindMCS(mols) MCSResult(numAtoms=2, numBonds=1, smarts='[#6]-[#6]', completed=1) The SMARTS '[#6]-[#6]' matches the largest common substructure of the input structures. It has 2 atoms and 1 bond. If there is no MCS which is at least `minNumAtoms` in size then the result will set numAtoms and numBonds to -1 and set smarts to None. ... > The API docs are automatically generated. It would be nice to have a > brief section for the GettingStarted document > ($RDBASE/Docs/Book/GettingStartedInPython.rst), but I am willing to > write that if you don't have time. I've copied the doctoring, with slight modifications, into the Getting Started document. One of the modifications was to show an example of using three molecules, since the docstring only shows pairwise examples. I don't like the document duplication. I'm not going to worry much about it though. Feel free to change as you wish. Andrew da...@dalkescientific.com ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Rdkit-devel mailing list Rdkit-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-devel