yeah. There you can/should set the flag using an unsigned int.
On Tue, Jul 9, 2013 at 5:44 AM, Igor Filippov <[email protected]>wrote:
> Great - thank you!
> This will work the same way from C++, correct?
>
> Igor
>
>
> On Mon, Jul 8, 2013 at 11:42 PM, Greg Landrum <[email protected]>wrote:
>
>> Ok, it's checked in:
>> In [2]: m = Chem.MolFromSmiles('C[C@H](F)Cl')
>>
>> In [3]: print Chem.MolToMolBlock(m)
>>
>> RDKit
>>
>> 4 3 0 0 0 0 0 0 0 0999 V2000
>> 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
>> 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
>> 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
>> 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
>> 1 2 1 0
>> 2 3 1 0
>> 2 4 1 0
>> M END
>>
>> In [5]: m.SetProp("_MolFileChiralFlag","1")
>>
>> In [6]: print Chem.MolToMolBlock(m)
>>
>> RDKit
>>
>> 4 3 0 0 1 0 0 0 0 0999 V2000
>> 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
>> 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
>> 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
>> 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
>> 1 2 1 0
>> 2 3 1 0
>> 2 4 1 0
>> M END
>>
>> The same flag will be set if the chiral flag is set when the mol block is
>> parsed.
>>
>> -greg
>>
>>
>>
>> On Tue, Jul 9, 2013 at 5:08 AM, Greg Landrum <[email protected]>wrote:
>>
>>> Hi Igor,
>>>
>>> On Tue, Jul 9, 2013 at 1:23 AM, Igor Filippov <[email protected]
>>> > wrote:
>>>
>>>> I noticed that RDKit generated MDL MOL file without the chirality flag
>>>> set on the top of the mol
>>>> block (there are stereo atoms with wedge and hash bonds present in the
>>>> molecule):
>>>>
>>>> RDKit 2D
>>>>
>>>> 796808 0 0 0 0 0 0 0 0999 V2000
>>>>
>>>> Is there any way to tell MolToMolBlock() to set the chirality flag?
>>>>
>>>>
>>> There currently is no way to do this. I will add support for it (via a
>>> molecule property) for the next release.
>>>
>>> -greg
>>>
>>
>>
>
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