On Tue, Jun 22, 2010 at 11:08 PM, Tim Vandermeersch
wrote:
> On Tue, Jun 22, 2010 at 9:59 PM, Greg Landrum wrote:
>> Hi Tim,
>>
>> On Tue, Jun 22, 2010 at 9:34 PM, Tim Vandermeersch
>> wrote:
>>>
>>> On the openbabel devel mainling list there was discussion about the
>>> Largest Set of Smallest
On Tue, Jun 22, 2010 at 9:59 PM, Greg Landrum wrote:
> Hi Tim,
>
> On Tue, Jun 22, 2010 at 9:34 PM, Tim Vandermeersch
> wrote:
>>
>> On the openbabel devel mainling list there was discussion about the
>> Largest Set of Smallest Rings (LSSR). RDKit calls this symmetric SSSR
>> I think. Craig propo
Hi Tim,
On Tue, Jun 22, 2010 at 9:34 PM, Tim Vandermeersch
wrote:
>
> On the openbabel devel mainling list there was discussion about the
> Largest Set of Smallest Rings (LSSR). RDKit calls this symmetric SSSR
> I think. Craig proposed an algorithm to directly select this LSSR from
> the found ri
Hi Greg,
On the openbabel devel mainling list there was discussion about the
Largest Set of Smallest Rings (LSSR). RDKit calls this symmetric SSSR
I think. Craig proposed an algorithm to directly select this LSSR from
the found rings. This doesn't work for all cases though.
Most of these extensio
On Tue, Jun 22, 2010 at 6:28 PM, Craig A. James wrote:
> On 6/21/10 2:49 PM, Tim Vandermeersch wrote:
>
>>> The LSSR algorithm is simple:
>>>
>>> for S in (3, 4, 5, 6, ...)
>>> find all rings of size S, add to LSSR
>>> if all cyclic atoms and bonds are included in at
>>> least one ring
On 6/21/10 2:49 PM, Tim Vandermeersch wrote:
>> The LSSR algorithm is simple:
>>
>> for S in (3, 4, 5, 6, ...)
>> find all rings of size S, add to LSSR
>> if all cyclic atoms and bonds are included in at
>> least one ring in the LSSR, quit
>
> This would give 10 rings for cubane wi
On Tue, Jun 22, 2010 at 4:31 AM, Craig A. James wrote:
> On 6/21/10 6:32 PM, Tim Vandermeersch wrote:
>> On Tue, Jun 22, 2010 at 3:17 AM, Geoffrey Hutchison
>> wrote:
The changes are in svn trunk. The current test set (aromatics.smi,
attype.00.smi& nci.smi) is not good though.
>>>
>>>
On Tue, Jun 22, 2010 at 12:05 PM, Noel O'Boyle wrote:
> On 22 June 2010 09:06, Noel O'Boyle wrote:
>> On 22 June 2010 03:31, Craig A. James wrote:
>>> On 6/21/10 6:32 PM, Tim Vandermeersch wrote:
On Tue, Jun 22, 2010 at 3:17 AM, Geoffrey Hutchison
wrote:
>> The changes are in svn
On Tue, Jun 22, 2010 at 10:06 AM, Noel O'Boyle wrote:
> On 22 June 2010 03:31, Craig A. James wrote:
>> On 6/21/10 6:32 PM, Tim Vandermeersch wrote:
>>> On Tue, Jun 22, 2010 at 3:17 AM, Geoffrey Hutchison
>>> wrote:
> The changes are in svn trunk. The current test set (aromatics.smi,
>
On 22 June 2010 09:06, Noel O'Boyle wrote:
> On 22 June 2010 03:31, Craig A. James wrote:
>> On 6/21/10 6:32 PM, Tim Vandermeersch wrote:
>>> On Tue, Jun 22, 2010 at 3:17 AM, Geoffrey Hutchison
>>> wrote:
> The changes are in svn trunk. The current test set (aromatics.smi,
> attype.00.s
On 22 June 2010 03:31, Craig A. James wrote:
> On 6/21/10 6:32 PM, Tim Vandermeersch wrote:
>> On Tue, Jun 22, 2010 at 3:17 AM, Geoffrey Hutchison
>> wrote:
The changes are in svn trunk. The current test set (aromatics.smi,
attype.00.smi& nci.smi) is not good though.
>>>
>>> By that,
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