Kif

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Fixed:
- Remove bug from "estimate_feature_directions" function.


Between 0.3.1 to 0.3.3 (04/10/2023)
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Updated:
- Changed pymol representation method to no longer depend on external dependancy draw_links.py.
- Able to recognise/handle (non-standard) residues that have one or more numerical character in their name.

Fixed:
- Block wise analysis correctly treated in contact_identification.py

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Updated:
- Large scale speed up of contact analysis module.

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Added:
- New method to calculate all contacts in a simulation provided within KIF.
Avoids the need to install/use PyContact which is no longer actively maintained.

Updated:
- Datasets can now optionally contain information about the side chain or main chain.
Before, an error could have occured if datasets did not have this information.

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Updated:
- Some minor linting/reformatting of code.

Fixed:
- Handle evaluation of negative target variable values for ML regression.

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Initial release