lgor,
Yes, this version looks good. But, I am wondering whether I can specify
asMols. I specify asMols in the python version of my tool, so I want to do
the same thing for getting the same result in my C++ code. Or could you
help me to confirm that the version you mentioned actually has the same
effect as asMols = true?
Thanks.
Yingfeng
On Sun, Apr 10, 2016 at 11:35 PM, Igor Filippov <igor.v.filip...@gmail.com>
wrote:
> Did you want
> std::vector<boost::shared_ptr<ROMol
> <http://rdkit.org/docs/cppapi/classRDKit_1_1ROMol.html>> >
> RDKit::MolOps::getMolFrags ( const ROMol
> <http://rdkit.org/docs/cppapi/classRDKit_1_1ROMol.html> & *mol*, bool
> *sanitizeFrags* = true,
> by any chance? This will return a vector of ROMol's which correspond to
> the contiguous fragments.
>
> Igor
>
>
> On Sun, Apr 10, 2016 at 11:04 PM, Yingfeng Wang <ywang...@gmail.com>
> wrote:
>
>> Greg,
>>
>> Thanks. In python, I am using GetMolFrags by the following way,
>>
>> Chem.GetMolFrags(current_modified_mol, asMols=True, sanitizeFrags=False)
>>
>> However, there is not a version at the link you mentioned allows me to
>> specify asMols. Could you please give me more hints?
>>
>> Thanks.
>> Yingfeng
>>
>> On Sun, Apr 10, 2016 at 10:49 PM, Greg Landrum <greg.land...@gmail.com>
>> wrote:
>>
>>>
>>>
>>> On Mon, Apr 11, 2016 at 1:35 AM, Yingfeng Wang <ywang...@gmail.com>
>>> wrote:
>>>>
>>>>
>>>> Thanks. Say, the current RWMol object has 10 bonds, so ids of these
>>>> bonds should be from 1-10. Now, I remove one bond. How do I reset all nine
>>>> bonds with ids from 1-9 (if one or two atoms are gone with this bond, I
>>>> also want to reset the ids of these atoms).
>>>>
>>>
>>> You don't need to do that, it happens automatically
>>>
>>>
>>>> In addition, say, there are two fragments after one bond is removed.
>>>> How do I get these two fragments as mols. In python, I can use
>>>> Chem.GetMolFrags. But how do I get my job done in C++?
>>>>
>>>
>>> There are a number of different versions of MolOps::getMolFrags(), pick
>>> the on that does what you like:
>>>
>>> http://rdkit.org/docs/cppapi/namespaceRDKit_1_1MolOps.html#ad8100d785d32fb3c173b83949766b87b
>>>
>>> Since the Python and C++ function/method names are often similar to each
>>> other, a good way to find answers like this is to google for the name of
>>> the Python function you are looking for and look for the link to the C++
>>> documentation in the results.
>>>
>>> Best,
>>> -greg
>>>
>>
>>
>>
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