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lewisacidic / scikit-chem

A high level cheminformatics package for the Scientific Python stack, built on RDKit.
http://scikit-chem.readthedocs.io/en/latest/index.html
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Atom properties #79

Open yuanjames opened 4 years ago

yuanjames commented 4 years ago

Hi,

I am trying to get atoms' property (e.g bonds, atomic_mass), but the error shows 'Atom' object has no attribute 'bonds'

import skchem import rdkit.Chem

mol = skchem.Mol.from_smiles('CC(=O)Cl') print(mol.atoms[0].bonds)

lewisacidic commented 4 years ago

Hi @yuanjames! Thanks for the issue. There is a new complete rewrite of scikit-chem (in fact there has been 3 complete rewrites...) coming soon. I wouldn't really like to try and debug my super old code, so I would suggest waiting for the new release - can't give an ETA as I'm quite busy atm, but I'll give you a ping once it's done.

yuanjames commented 4 years ago

No problem at all, take your time. Expect the new release.

​

Cheers,

Yingfang(James) Yuan

From: Rich Lewis notifications@github.com Sent: 02 April 2020 0:43 To: lewisacidic/scikit-chem scikit-chem@noreply.github.com Cc: James Y yuan.james@outlook.com; Mention mention@noreply.github.com Subject: Re: [lewisacidic/scikit-chem] Atom properties (#79)

Hi @yuanjameshttps://eur05.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fyuanjames&data=02%7C01%7C%7Cf3083e25885243a2169e08d7d69675cf%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C637213814015198801&sdata=Rg%2BYV2yVneG0DrUgc8iedFyMFrF0Jg%2BFE%2Fg9rYoVIKc%3D&reserved=0! Thanks for the issue. There is a new complete rewrite of scikit-chem (in fact there has been 3 complete rewrites...) coming soon. I wouldn't really like to try and debug my super old code, so I would suggest waiting for the new release - can't give an ETA as I'm quite busy atm, but I'll give you a ping once it's done.

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jaimergp commented 3 years ago

@lewisacidic

There is a new complete rewrite of scikit-chem

This is so awesome! I just learnt about this library now and I got very excited about the API design and integrations with the scikit ecosystem. I know you deliberately didn't provide an ETA, but I was wondering if you'd be willing to share your efforts more openly in a PR or something? I am currently involved in developing some libraries with similar (complementary) scope and could provide some help if needed! Otherwise I might be implementing some stuff on those libraries when it could be synergized in yours... Let me know if you are open to consider such a collaboration!