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Releases: ur-whitelab/exmol

v0.5.0

28 Oct 02:24
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  • Added custom lists for counterfactual source (contributed by @maclandrol)

Release 0.4.1

29 Sep 03:44
ba45a19
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  • Fixed bug in sequence mutation lengths in STONED algorithm

Release 0.4.0

17 Sep 14:36
4b88f1a
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  • Refactored code into files
  • Added SVG rewrite so mol structures are SVGs
  • SVGs are handled with skunks
  • Added cartoon style for scatter plot in plot_space

Release 0.3.2

02 Sep 20:22
52d2780
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  • Added SMILES sanitization before generating sample space

Release 0.3.1

26 Aug 19:01
3078001
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  • Fixed num_samples not passed correctly
  • Fixed unparsable SMILES coming from pubchem

Release 0.3.0

26 Aug 18:38
2b00818
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Added CHEMED method and progress bar

Developer Release 0.3.0-dev1

24 Aug 01:29
2f1b067
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  • Added new "ZINCED" method for restricting chemical space to purchasable compounds
  • Added progress bar

Release 0.2.0

14 Aug 17:53
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Initial packaged release