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
[x] 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.
[x] Add test data to opencadd.tests.data.io
[x] Add basic unit tests checking if output format is as excepted.
[x] Add tutorial showing the full API of this module.
Description
Add an
opencadd.iomodule 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
io.dataframes(DataFrames from mol2 and pdb files/text) andio.rdkit(RDKit molecules from mol2 files/text) modules. Move code here fromopencadd.databases.klifs.opencadd.tests.data.ioQuestions
Status