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Releases: chembl/libRDChEBI

0.3.7

20 Feb 12:10
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transparent background in indigo

0.3.4

29 Jan 14:59
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  • drop chiral tag from indigo depiction

0.3.3

28 Jan 11:03
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  • png option for RDKit depict
  • no python 3.9 builds

0.3.1

28 Jan 10:41
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  • depict_indigo function added

0.3.0

18 Jan 17:50
b742959
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What's Changed

  • make polymer case test pass
  • tests python 3.13
  • add docstrings
  • add typing
  • simplify logic
  • generic get_molformula (working both for polymers and small molecules) added

0.2.4

11 Sep 16:19
5f4487f
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  • Show Deuterium in depictions
  • Calculate mass from molecular formulas even if mol has R groups

0.2.3

13 Feb 22:11
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version bump

0.2.2

13 Feb 16:20
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  • apply ReapplyMolBlockWedging to get wiggly bonds in depictions

0.2.1

03 Nov 17:30
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  • auxilliary atom_is_r_group function

0.2.0

02 Nov 09:45
e68c81c
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  • change the way masses are calculated

  • add isotopes to molecular formula

  • added functions to deal with carbons aliased as R groups

  • depict return None if molecule can't be parsed