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nlesc-nano / CAT

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
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ENH: Add the option to disable ligand canonicalization #263

Closed BvB93 closed 1 year ago

BvB93 commented 1 year ago

Closes https://github.com/nlesc-nano/CAT/issues/262

Adds the option to explicitly enable or disable the canonicalization of input molecules.

Examples

input_cores:
    - Cd68Se55.xyz

input_ligands:
    - OC(C)=O:
        canonicalize: True
    - OC(CC)=O:
        canonicalize: False
BvB93 commented 1 year ago

cc @RobertaPascazio

codecov[bot] commented 1 year ago

Codecov Report

Merging #263 (95355ce) into master (f89145b) will decrease coverage by 0.61%. The diff coverage is 57.14%.

@@            Coverage Diff             @@
##           master     #263      +/-   ##
==========================================
- Coverage   68.04%   67.44%   -0.61%     
==========================================
  Files          51       51              
  Lines        4259     4260       +1     
  Branches      862      862              
==========================================
- Hits         2898     2873      -25     
- Misses       1179     1199      +20     
- Partials      182      188       +6
Impacted Files Coverage Δ
CAT/data_handling/validation_schemas.py 90.65% <ø> (ø)
CAT/data_handling/mol_import.py 73.72% <40.00%> (ø)
CAT/data_handling/validate_mol.py 91.02% <100.00%> (+0.11%) :arrow_up:

... and 3 files with indirect coverage changes

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