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Support *.mol files #269
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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.
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nwoodweb commentedon May 31, 2022
Hi @PaulWAyers
I am currently working on this issue
While I do have a functioning
load_oneat this moment, I am working to see how I can go about parsing charges from the atom blockFarnazH commentedon 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 commentedon 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.pyfile, 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.