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check_mol() in Docker classes need discussion and validation #24

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BrandeisPatrick opened this issue Jan 3, 2023 · 0 comments
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@BrandeisPatrick
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Explanation of check_mol()

check_mol() is a type of methods every Docker classes have.

Docker classes take molecule object or objects as input parameters. check_mol() checks if the input objects have required attributes for the following procedures in Docker classes.
For example. it will check molecular.pdb molecular.frcmod molecular.lib etc

Issue

  1. I do not know what attributes are required for each Docker class.
  2. Solutes and solvents need to be treated differently. Different attributes may be required by Docker classes.

Current Situation

  1. I have made some check_mol() only check molecule.name, molecule.residue_name .. some common properties
  2. .frcmod .mol2 are not checked
@BrandeisPatrick BrandeisPatrick self-assigned this Jan 3, 2023
@BrandeisPatrick BrandeisPatrick added the bug Something isn't working label Jan 3, 2023
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