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Full support of SDFiles #566

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padix-key opened this issue May 20, 2024 · 3 comments
Open

Full support of SDFiles #566

padix-key opened this issue May 20, 2024 · 3 comments
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@padix-key
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@padix-key
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Currently MolFile already has also rudimentary support for files in SDF format. However, there is no support for

  • multi-entry SDF files
  • metadata in SDF files

A new SDFile class should be able to solve this issue.
@padix-key padix-key self-assigned this May 20, 2024
@entropybit
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My pull request #418
should do just that when its done or am I missing something ?
I will start working on that soon as I also need those functionalities.
My apologies for taking so long.

@padix-key
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You are right, I forgot this PR exists. Since I also need support for multi-entry SDF files, I would git cherry-pick the your related commits from the PR and finalize the feature. Then you can still continue working on xyz and mol2 format.

@entropybit
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entropybit commented May 20, 2024 •
edited

Okay, pleas do so. Essentially only reading the meta information into a dictionary was missing if I remember correctly.

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@entropybit @padix-key