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feat: add to_binary(), to_dict(), from_dict(); modify to_mol()#238

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isty2e wants to merge 1 commit intodatamol-io:mainfrom
isty2e:feat/dict_and_binary_conversion
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feat: add to_binary(), to_dict(), from_dict(); modify to_mol()#238
isty2e wants to merge 1 commit intodatamol-io:mainfrom
isty2e:feat/dict_and_binary_conversion

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@isty2e isty2e commented Sep 25, 2025

Changelogs

  • add datamol.convert.to_binary() using Mol.ToBinary()
  • extend datamol.mol.to_mol() to accept a binary string as input
  • add datamol.convert.to_dict() using rdkit.Chem.rdMolInterchange
  • add datamol.convert.from_dict()
  • add corresponding tests

Checklist:

  • Was this PR discussed in an issue? It is recommended to first discuss a new feature into a GitHub issue before opening a PR.
  • Add tests to cover the fixed bug(s) or the new introduced feature(s) (if appropriate).
  • Update the API documentation is a new function is added, or an existing one is deleted.
  • Write concise and explanatory changelogs below.
  • If possible, assign one of the following labels to the PR: feature, fix or test (or ask a maintainer to do it for you).

Related to #230

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