Re: [Rdkit-discuss] How to sort a list of mol objects

[Zhenting Gao]

Hi Paolo,
Your previous reply already helped me.
If I need to sort multiple properties, with different directions, What would 
the code be?
Would it be easier to put mols into a pandas dataframe? If so, how to do it?


Best regards
Zhenting

---Original---
From: "Paolo Tosco"<paolo.tosco.m...@gmail.com&gt;
Date: Fri, Apr 3, 2020 23:58 PM
To: "Zhenting 
Gao"<183310...@qq.com&gt;;"Rdkit-discuss"<Rdkit-discuss@lists.sourceforge.net&gt;;
Subject: Re: [Rdkit-discuss] How to sort a list of mol objects


                   
Hi Zhenting,
     
you mean sort by a property value?
       For example, this would sort your list by decreasing value of the       
ACTIVITY property (e.g., assuming it is a pIC50):
     
     
mol_list.sort(key=lambda m: float(m.GetProp("ACTIVITY")),         reverse=True)
     
Cheers,
       p.
     
     On 03/04/2020 16:38, Zhenting Gao       wrote:
     
                   Hi,&nbsp;
       
       
       I create a list of mol objects, now I want to sort these mol         
objects, so that I can save the top 100 mols into an SDF file.
       Could you help?
       
       
       Best
       Zhenting
       4/3/2020
       
              
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