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theochem / procrustes

Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
https://procrustes.qcdevs.org/
GNU General Public License v3.0
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Update figure for atom atom mappings #131

Closed FanwangM closed 2 years ago

FanwangM commented 2 years ago

The original figure for atom-atom mapping has two problems:

  1. Atom numbering is wrong as it should start from triple bonds
  2. The matrix A is not clear and displaying padded zeros makes things clearn.

This PR relates to #126, but does not affect the notebook as GitHub will load the figure automatically.