Request for access to atoms and atom properties #294

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1. ptosco commented on Feb 2, 2023

   

   ptosco

   on Feb 2, 2023

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   @baoilleach Hi Noel, currently getters/setters for atom and bond properties are not exposed. I agree they would be useful and it would be good to expose them to JS, together with other bits that several others have asked for (e.g., MCS, R group decomposition). However, as discussed with @greglandrum, before exposing all of that we need to do some work on the CMake build system in order to allow opting in/out different sets of features, otherwise we keep bloating a library which was meant to be lightweight, as the MinimalLib name suggests, with functionality that not everyone would need. Unfortunately at this time I do not have time to work on that, but it is definitely on my radar.

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2. baoilleach commented on Feb 2, 2023

   

   baoilleach

   on Feb 2, 2023

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   Understood. I'll keep an eye on the project.

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3. papillot commented on Apr 1, 2023

   

   papillot

   on Apr 1, 2023

   Last edited by papillot

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   @baoilleach with the mol.get_json() method you have access to an object containing a molecules property with a vector of atoms containing the following (optional) properties:

   {
     chg: number;
     /** Implicit Hydrogens count */
     impHs: number;
     isotope: number;
     nRad: number;
     stereo: 'unspecified' | 'cw' | 'ccw' | 'other';
     z: number;
   }

   So, you could map the atom indices to this vector and get some of the information you are looking for.