d try using Python strings' replace()
> method on SMILES. I believe esters can be represented in two ways (left to
> right and right to left), so keep that in mind. You can always use
> GetSubstructMatches later to see if any ester was left behind.
> Regards.
>
> On Sun, May 15, 2022
tructs. You can probably create a reaction SMARTS string for
> converting a generic ester to a generic disulfide (
> https://www.daylight.com/dayhtml/doc/theory/theory.smarts.html).
>
> On Sun, May 15, 2022 at 12:31 AM Ming Hao wrote:
>
>> Hi All,
>>
>> I w
Hi All,
I want to replace the ester structure ('COC(C)=O') with disulfide ('CSSC')
[image: image.png]
Here is what I did, but it does not work. It seems to need specified
methods to replace the original structure with the new one, not just put
individual SMILES there.
://doi.org/10.1021/ci990307l
>
> Cheers,
> p.
>
> On Fri, Apr 9, 2021 at 4:47 PM Ming Hao wrote:
>
>> Hello,
>>
>> Currently, I am using the method: rdMolAlign.*GetCrippenO3A**()* in
>> RDKit for comparing two 3D small molecule conformations.
>
Hello,
Currently, I am using the method: rdMolAlign.*GetCrippenO3A**()* in RDKit
for comparing two 3D small molecule conformations.
I want to know what is the proper citation for this method?
Is this: Open3DALIGN: an open-source software aimed at unsupervised ligand
alignment
Paolo
Hello,
Recently, I countered such a question.
I can not get the good conformation for a small molecule with
tri-phosphate, like below:
https://www.rcsb.org/ligand/ET9
NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@
@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C3=C)c2N1
The most difficult part I think is that
6 matches
Mail list logo
