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Add opencadd.io module #43

Merged
merged 17 commits into from
Sep 2, 2020
Merged

Add opencadd.io module #43

merged 17 commits into from
Sep 2, 2020

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dominiquesydow
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@dominiquesydow dominiquesydow commented Sep 1, 2020

Description

Add an opencadd.io module with a first round of input/output functionalities. This module will undergo refactoring, once we decide on a more generalized architecture (how this will look like, still needs to be discussed, see this issue).

Todos

  • Add io.dataframes (DataFrames from mol2 and pdb files/text) and io.rdkit (RDKit molecules from mol2 files/text) modules. Move code here from opencadd.databases.klifs.
  • Add test data to opencadd.tests.data.io
  • Add basic unit tests checking if output format is as excepted.
  • Add tutorial showing the full API of this module.
  • Add this module to the docs.

Questions

Status

  • Ready to go

@dominiquesydow dominiquesydow self-assigned this Sep 1, 2020
@dominiquesydow dominiquesydow changed the base branch from master to add_io_klifs_subpockets September 2, 2020 07:23
@dominiquesydow dominiquesydow merged commit 875ad5a into add_io_klifs_subpockets Sep 2, 2020
@dominiquesydow dominiquesydow deleted the io branch September 2, 2020 07:31
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