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@pstjohn pstjohn released this 24 Jan 23:27
· 10 commits to master since this release
0.3.7
932e157
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Learn about vigilant mode. 
Shree changes (#17)

* 1. xtb_preprocessing : creates a graph object with xtb features 
2. features :  incoporates the functions for bond and atom features from 
xtb
3. preprocessor: function call to incule a json file if it is passed 
from xtb calculations.

* 1. xtb_preprocessing : creates a graph object with xtb features 2. features :  incoporates the functions for bond and atom features from xtb 3. preprocessor: function call to incule a json file if it is passed from xtb calculations.

* 1. adding in examples for xtb json file
2. minor correction to features and xtb_preprocessing

* 1. updated to Mol Preprossor
2. Example showing the the diffrent features
3. added in tests (dont know how to check them though :/)

* 1. making different classes. 
2. addressing all other comments

* edits to the xtb test, a couple minor edits to the xtb and preprocessor classes

* Updating mol features, adding in bond distance and other features
Updated the xtb inputs as well

* Corrections to if else block

* Corrections to if else block

* Correct test_1 for test

* Correct test_1

* I think I removed >>>>>> Head

* test corrections

* As an array graph_features

* Update test_xtb_preprocessor.py

checks for the numpy array global feature and that the padding and batching operations work. Probably could have more informative features in the batching test, but this works for now

Co-authored-by: Peter St. John <[email protected]>
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