FYI: this should now be fixed.
The problem was an error in the way rings were handled. This will change
the value of ChiNv/ChiNn for any system where there's a ring of size N or
smaller.
-greg
On Wed, Mar 25, 2015 at 6:00 AM, Greg Landrum <greg.land...@gmail.com>
wrote:
> That looks like a bug. Here's the github issue:
> https://github.com/rdkit/rdkit/issues/463
>
> I'll take a look and see if I can find/fix it.
>
> -greg
>
> On Tue, Mar 24, 2015 at 4:49 PM, Michael <rd...@mulchi.de> wrote:
>
>> Dear all,
>>
>> I noticed a discrepancy for the Hall Kier desciptors with molecules
>> containing three/four membered rings (e.g. lactams) depending on the actual
>> atom number ordering of the molecule.
>>
>> Here are two example molecules:
>>
>> O=C(Nc1nccs1)NC(C1CC1)C
>> Chi3v: 2.9071859893
>> after reordering atoms using Chem.RenumberAtoms:
>> Chi3v: 2.94464346787
>>
>> CC1(C)SC2C(N)C(=O)N2C1C(=O)O
>> Chi4n: 2.01009790787
>> after reordering:
>> Chi4n: 2.0043325592
>>
>> I attached a notebook with the code for the examples.
>>
>> I know, the differences are small, but it still surprises me that there
>> is a difference at all. I always assumed that the atom order shouldn't make
>> a difference.
>>
>> Best,
>> Michael
>>
>>
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