hen add the H’s? Or do an
>> explicit handling of the correct carbon you link to upfront.
>>
>> Hope this helps
>>
>> Nik
>>
>>
>>
>>
>>
>> *From: *"Per Jr. Greisen"
>> *Date: *Sunday 6 August 2017 at 19:55
>>
t.
>>
>> Hope this helps
>>
>> Nik
>>
>>
>>
>>
>>
>> *From: *"Per Jr. Greisen"
>> *Date: *Sunday 6 August 2017 at 19:55
>> *To: *RDKit
>> *Subject: *[Rdkit-discuss] adding fragment to existing
ination first and then add the H’s? Or do an
> explicit handling of the correct carbon you link to upfront.
>
> Hope this helps
>
> Nik
>
>
>
>
>
> *From: *"Per Jr. Greisen"
> *Date: *Sunday 6 August 2017 at 19:55
> *To: *RDKit
> *Subject: *[Rdkit
the fragment combination first and then add the H’s? Or do an explicit
handling of the correct carbon you link to upfront.
Hope this helps
Nik
From: "Per Jr. Greisen"
Date: Sunday 6 August 2017 at 19:55
To: RDKit
Subject: [Rdkit-discuss] adding fragment to existing molecule
Hi all,
I
Hi all,
I am trying to add a fragment to an existing molecule using RDkit - I start
by generating the desired molecules I would like to combine:
oh = '[OH-]'
ohh = Chem.MolFromSmiles(oh)
oh = Chem.AddHs(ohh)
oh.SetProp("_Name","OH-")
AllChem.EmbedMolecule(oh, AllChem.ETKDG())
smiles_ = 'C'
m
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