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Support *.mol files #269

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PaulWAyers opened this issue Jun 3, 2021 · 3 comments
Open

Support *.mol files #269

PaulWAyers opened this issue Jun 3, 2021 · 3 comments
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@PaulWAyers
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@vcanogil suggested that we should also support a *.mol file.

Links to the detailed file specification are below, but this should be very easy I think, because we already support a *.sdf file.

@nwoodweb
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nwoodweb commented May 31, 2022

Hi @PaulWAyers
I am currently working on this issue

While I do have a functioning load_one at this moment, I am working to see how I can go about parsing charges from the atom block

@theochem theochem deleted a comment from nwoodweb Jun 1, 2022
@FarnazH
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FarnazH commented Jun 1, 2022

@nwoodweb thanks for working on this issue. Please follow our contributing guidelines https://iodata.readthedocs.io/en/latest/contributing.html in preparing your PR.

@nwoodweb
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nwoodweb commented Jun 3, 2022

@FarnazH

I wanted to inform you that I had passed the Roberto CI check and I will be making a pull request.
While I have implemented an iodata/formats/mol.py file, I have not implemented a test file that other format files had according to Roberto and I was wanting to know if I should also implement this.
robertoMol-cropped

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