Re: [Rdkit-discuss] NP-score and SA-score datas

[David H. <li...@co...>]

This is the easiest way.

python -c "import json,gzip,pickle; print
json.dumps(pickle.load(gzip.open('publicnp.model.gz', 'rb')))"  >
publicnp.model.json

Modify as appropriate for the other file.

-David

On Sun, Sep 6, 2015 at 11:48 AM, Guillaume GODIN <
Gui...@fi...> wrote:

> Dear Nicholas,
>
> We need to have access rawData in javascript directly from gz files but
> the python pickle.load function has no equivalent in javascript as far as
> I know.
>
> So I need to find a way either to read the file in JS or to extract those
> data into json format or binary json.
>
> Best regards,
>
> *Dr. Guillaume GODIN*
>
> Project Manager
>
> Innovation
>
> CORPORATE R&D DIVISION
>
> DIRECT LINE +41 (0)22 780 3645
>
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>
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>
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> ------------------------------
> *De :* Nicholas Firth [Nic...@ic...]
> *Envoyé :* dimanche, 6. septembre 2015 15:59
> *À :* Guillaume GODIN
> *Cc :* rdk...@li...
> *Objet :* Re: [Rdkit-discuss] NP-score and SA-score datas
>
> Dear Guillaume,
>
> This is a one liner in Python, the model is saved as a Python dictionary
> in the case of the NP model and I believe the SA score is a Python list.
> Probably best you work out what you want to do with it rather than have
> multiple versions of such large files packaged with the source.
>
> >>> import gzip, pickle
> >>> rawData = pickle.load(gzip.open('publicnp.model.gz', 'rb'))
>
> Best,
> Nick
>
> *Nicholas C. Firth* | PhD Student | Cancer Therapeutics
> The Institute of Cancer Research | 15 Cotswold Road | Belmont | Sutton |
> Surrey | SM2 5NG
>
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> *Making the discoveries that defeat cancer*
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>
> On 6 Sep 2015, at 14:52, Guillaume GODIN <Gui...@fi...>
> wrote:
>
> Dear all,
>
> I need the original unpickle data for javascript to implement those two
> descriptor in RDKitjs.
>
> Can you provide publicnp.model.gz fpscores.pkl.gz uncompressed files
> please ?
>
> thanks in advance
>
> Best regards,
>
> *Dr. Guillaume GODIN*
>
> Project Manager
>
> Innovation
>
> CORPORATE R&D DIVISION
>
> DIRECT LINE +41 (0)22 780 3645
>
> MOBILE       +41 (0)79 536 1039
>
> *Firmenich SA*
>
> RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
>
>
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