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ENH: Bring the core anchoring options up to par with its ligand-based counterpart #211

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merged 4 commits into from
Dec 2, 2021

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@BvB93 BvB93 commented Dec 2, 2021

Closes #210

As of the moment there still two features that should be implemented at some point:

  • Specifying multiple anchors for the core.
  • Figuring out an appropiate set of core.anchor.kind options.

Examples

# Note that bonds *must* be present in the core in order to match the specified group
optional:
    core:
        anchor:
            group: "[H]Cl"  # Remove HCl and attach at previous Cl position
            group_idx: 1
            remove: [0, 1]

@BvB93 BvB93 added the enhancement New feature or request label Dec 2, 2021
@BvB93 BvB93 added this to the CAT 0.10.1 milestone Dec 2, 2021
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codecov bot commented Dec 2, 2021

Codecov Report

Merging #211 (1ddc0a3) into master (23a3466) will increase coverage by 0.27%.
The diff coverage is 86.59%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #211      +/-   ##
==========================================
+ Coverage   67.43%   67.71%   +0.27%     
==========================================
  Files          48       49       +1     
  Lines        3900     3958      +58     
  Branches      699      714      +15     
==========================================
+ Hits         2630     2680      +50     
- Misses       1114     1118       +4     
- Partials      156      160       +4     
Impacted Files Coverage Δ
CAT/data_handling/validation_schemas.py 92.07% <ø> (ø)
CAT/attachment/core_anchoring.py 75.00% <75.00%> (ø)
CAT/base.py 67.32% <100.00%> (-1.29%) ⬇️
CAT/data_handling/anchor_parsing.py 100.00% <100.00%> (ø)
CAT/data_handling/validate_input.py 65.13% <100.00%> (+0.32%) ⬆️
CAT/data_handling/mol_import.py 73.52% <0.00%> (+0.42%) ⬆️

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@BvB93 BvB93 merged commit 5f490b3 into master Dec 2, 2021
@BvB93 BvB93 deleted the core_anchor branch December 2, 2021 15:24
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ENH: Bring the core anchor options up to par with its ligand anchor counterpart
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