Hi David,
Thank you for the advice! That solved the problem.
Best,
Adam
David Cosgrove <davidacosgrov...@gmail.com> ezt írta (időpont: 2022. jan.
25., K, 22:05):
> Hi Adam,
> You need to delete the molecule once you’re done with it. It is beyond the
> reach of the JS garbage collector. Add ‘mol.delete()’ at the end of the
> loop to free the memory for the next round.
> HTH,
> Dave
>
>
> On Tue, 25 Jan 2022 at 20:46, Ádám Baróthi <barothi.a...@gmail.com> wrote:
>
>> Hello everyone,
>>
>> I'm currently experimenting with the Javascript wrapper for RDKit,
>> thinking that I could offload image generation and descriptor calculations
>> to the client.
>> I have a list of 1555 SMILES right now that I'm trying to convert to mol
>> objects with RDKit.get_mol(), but after successfully processing about
>> 700-800 molecules I get an "abort(OOM)" exception. Any further calls to
>> get_mol() throw the same exception. The code is fairly basic:
>>
>> molecules = []
>> for (smi,idx of smiles_list.entries()) {
>> mol = RDKit.get_mol(smi);
>> //image = mol.get_svg();
>> //descriptors = JSON.parse(mol.get_descriptors());
>> //molecules[idx] = {'image': image, 'desc': descriptors};
>> }
>>
>> With this, I could process about 830 molecules.
>> If I uncomment the lines, I could process about 700.
>>
>> I'm fairly new to JS development, so I'm not really sure what I'm doing
>> wrong.
>>
>> Best,
>> Adam
>> _______________________________________________
>> Rdkit-discuss mailing list
>> Rdkit-discuss@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>>
> --
> David Cosgrove
> Freelance computational chemistry and chemoinformatics developer
> http://cozchemix.co.uk
>
>
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