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Add header (column names) to CANDO matrix #5

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zfalls opened this issue Jan 12, 2022 · 0 comments
Open
3 tasks

Add header (column names) to CANDO matrix #5

zfalls opened this issue Jan 12, 2022 · 0 comments
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@zfalls @willmangione
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enhancement New feature or request

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zfalls commented Jan 12, 2022

An artifact of v1 is lack of header for the matrix file. We need to add a header with either CANDO ids or compound names to enable more flexible use of the matrix without losing track of compound data.

  • Add headers to matrices
  • Add functionality to BANDOCK for column names/ids
  • Modify CANDO init to handle the column name when creating Compound objects
@zfalls zfalls added the enhancement New feature or request label Jan 12, 2022
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