Atom properties

[yuanjames]

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]

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]

No problem at all, take your time. Expect the new release. ​ Cheers, Yingfang(James) Yuan

…

________________________________ From: Rich Lewis <[email protected]> Sent: 02 April 2020 0:43 To: lewisacidic/scikit-chem <[email protected]> Cc: James Y <[email protected]>; Mention <[email protected]> Subject: Re: [lewisacidic/scikit-chem] Atom properties (#79) Hi @yuanjames<https://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. — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub<https://eur05.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Flewisacidic%2Fscikit-chem%2Fissues%2F79%23issuecomment-607542914&data=02%7C01%7C%7Cf3083e25885243a2169e08d7d69675cf%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C637213814015208796&sdata=ZvP3XPufXkGCM76iqo1mZIYNAGLIzvi%2FOFC%2BSFH3G2I%3D&reserved=0>, or unsubscribe<https://eur05.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fnotifications%2Funsubscribe-auth%2FALFN3G6Z4XOKXFIJ7OTQLELRKPGRPANCNFSM4LZRVPRQ&data=02%7C01%7C%7Cf3083e25885243a2169e08d7d69675cf%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C637213814015208796&sdata=gLUxDdFXxLpvHH7rIiVdvB13mjlB3KYGgChQQM6qd1E%3D&reserved=0>.

[jaimergp]

@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!