This sounds like the situation where a database might be a better option, tuned
to store fingerprints in RAM?
Chris
Dr Chris Swain BA MA (Cantab) PhD CChem FRSC
Macs in Chemistry
sw...@mac.com
http://www.macinchem.org
> On 10 Jun 2017, at 13:10, rdkit-discuss-requ...@lists.sourceforge.net wrote:
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> Today's Topics:
>
> 1. Re: Memory issue when storing more than 300K mol in a list
> (Alexis Parenty)
> 2. Re: Memory issue when storing more than 300K mol in a list
> (Dimitri Maziuk)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 9 Jun 2017 16:28:09 +0200
> From: Alexis Parenty <alexis.parenty.h...@gmail.com>
> To: Greg Landrum <greg.land...@gmail.com>
> Cc: RDKit Discuss <rdkit-discuss@lists.sourceforge.net>
> Subject: Re: [Rdkit-discuss] Memory issue when storing more than 300K
> mol in a list
> Message-ID:
> <cal3fkckr2zqtcjdc8qf_i4jhlhm+jectrif-gzu6ndg4aka...@mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Yes Greg, this is what I am doing. You?re right, I did not think of the
> possibility to build a list of mol from the shorter list and process each
> of its mol with the mol of the longer list (which I would make on the
> flight from the smiles). However, I wanted to store the longest list of
> structures in order to access it again later for new substructure search
> from single structure at a time? It seemed silly to have to rebuild mol
> object from a 500K list of smiles every time I need to do a new
> substructure search. But your approach is going to help me a lot for the
> batch mode search I wanted to do.
>
> Best,
>
> Alexis
>
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