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
Hi Andrew - that's great - thanks!
Maybe SubsetMCS would be good since it will be for a subset of the entire
system?
Ciao
Nik
On 9/25/12 4:44 AM, "Greg Landrum" wrote:
>On Tue, Sep 25, 2012 at 4:30 AM, Andrew Dalke
>wrote:
>> The next quarter release is coming soon, which was good incentive f
On Tue, Sep 25, 2012 at 4:30 AM, Andrew Dalke wrote:
> The next quarter release is coming soon, which was good incentive for me to
> work on the new MCS code for RDKit.
This is great news. Andrew's MCS code fills an important gap in the
current RDKit functionality.
> Here's the API and document
The next quarter release is coming soon, which was good incentive for me to
work on the new MCS code for RDKit.
I checked in the actual MCS code a few weeks ago, and Greg's reviewed it at
least lightly. This evening I checked in the test cases. They are at:
http://sourceforge.net/p/rdkit/code/219
On Sep 1, 2012, at 6:00 PM, James Swetnam wrote:
> Sorry, hit send prematurely.
>
> I'd define a separate function FindMCSWithTimeout for the timeout parameter
> unless a majority of users will be concerned with this method's running time,
> but I'm not familiar with the algorithm's details.
Th
Sorry, hit send prematurely.
I'd define a separate function FindMCSWithTimeout for the timeout parameter
unless a majority of users will be concerned with this method's running
time, but I'm not familiar with the algorithm's details.
Best,
James
On Sat, Sep 1, 2012 at 8:57 AM, James Swetnam wrot
Some pendantic and unsolicited API critiques, but as a user I figured I
should chime in.
Agree with Greg's assertion to rename to FindMCS.
def MCS(mols, min_num_atoms=2,
maximize = Default.maximize,
// Rename Default to something like MCSParams, and have a factory
function retu
On Sat, Sep 1, 2012 at 1:28 AM, Andrew Dalke wrote:
> I've started to add the fmcs MCS search code to RDKit.
> By that I mean it does not include the command-line driver
> which is part of the fmcs distribution; just the MCS search code.
I would have no objection to the command-line driver being
I've started to add the fmcs MCS search code to RDKit.
By that I mean it does not include the command-line driver
which is part of the fmcs distribution; just the MCS search code.
The interface to it is a single function which takes these
parameters.
def MCS(mols, min_num_atoms=2,
maximi
