Re: [Rdkit-discuss] SA_scores and QED scores questions?

[Jason Biggs]

Have you compared the output of debugMol

from your from-smiles ROMol (from test2) versus the ROMol objects you get
from the larger program?  That can help to explain the differences, though
not alway.

Jason



On Wed, Oct 28, 2020 at 5:54 PM Steven Pak 
wrote:

> Hello,
>
> I created two CPP scoring functions based on your QED and SA_score python
> code. I tried implementing it as close as possible to get matching scores.
> Just to see if the code works. I have succeeded, which is exciting! I
> converted the SMILES strings of various molecules into ROMol objects, which
> eventually was inputted into both the python and CPP code, which means both
> cases have the same treatment prior to going into these functions (test 1).
> Unexpectedly, when I integrated the QED/SA calculators (in CPP) into a
> larger program, the ROMol objects that I am inputting do not give me the
> same results as the python or the standalone CPP version I created (test
> 2). This makes sense to me because I am inputting SMILES strings in the
> first test in both programs, while in the second test, I am inputting two
> different inputs into two different situations. So my question is: How are
> SMILES strings being treated or editted when it turns into a RWMol/ROMol
> object? Is there a default treatment to these SMILES when the user turns
> them into ROMol objects? And what are the recommended treatment functions
> you would apply to the RWMol before you convert them into ROMols?
>
>
> Thanks,
> Steven Pak
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[Rdkit-discuss] SA_scores and QED scores questions?

[Steven Pak]

Hello,

I created two CPP scoring functions based on your QED and SA_score python
code. I tried implementing it as close as possible to get matching scores.
Just to see if the code works. I have succeeded, which is exciting! I
converted the SMILES strings of various molecules into ROMol objects, which
eventually was inputted into both the python and CPP code, which means both
cases have the same treatment prior to going into these functions (test 1).
Unexpectedly, when I integrated the QED/SA calculators (in CPP) into a
larger program, the ROMol objects that I am inputting do not give me the
same results as the python or the standalone CPP version I created (test
2). This makes sense to me because I am inputting SMILES strings in the
first test in both programs, while in the second test, I am inputting two
different inputs into two different situations. So my question is: How are
SMILES strings being treated or editted when it turns into a RWMol/ROMol
object? Is there a default treatment to these SMILES when the user turns
them into ROMol objects? And what are the recommended treatment functions
you would apply to the RWMol before you convert them into ROMols?


Thanks,
Steven Pak
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