Fantastic - this is the fastest feature implementation ever!
Igor
On Mon, Jul 8, 2013 at 11:45 PM, Greg Landrum <[email protected]>wrote:
> 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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