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Releases: ur-whitelab/exmol

v3.3.0

08 May 18:04
@whitead whitead
v3.3.0
d4d0211
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v3.3.0 Latest
Latest

What's Changed

Full Changelog: v3.2.2...v3.3.0

Contributors

Jgmedina95
Assets 2
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v3.2.2

21 Mar 16:26
@whitead whitead
v3.2.2
36f6966
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v3.2.2

What's Changed

New Contributors

Full Changelog: v3.2.1...v3.2.2

Contributors

whitead and Jgmedina95
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v3.2.1

08 Mar 23:13
@whitead whitead
v3.2.1
b0b4a3b
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v3.2.1

What's Changed

  • Added flag for returning more functional groups by @whitead in #151

Full Changelog: v3.2.0...v3.2.1

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whitead
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v3.2.0

08 Mar 07:34
@whitead whitead
v3.2.0
4897570
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v3.2.0

What's Changed

New Contributors

Full Changelog: v3.1.0...v3.2.0

Contributors

whitead and qcampbel
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v3.1.0

22 Nov 06:52
@whitead whitead
v3.1.0
890cc6b
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v3.1.0

What's Changed

Full Changelog: v3.0.3...v3.1.0

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whitead and geemi725
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v3.0.3

19 Jun 20:50
@whitead whitead
v3.0.3
6787389
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v3.0.3

What's Changed

  • Issue-137, import exmol not working with python 3.11 by @geemi725 in #138

Full Changelog: v3.0.2...v3.0.3

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geemi725
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v3.0.2

13 Mar 11:01
@whitead whitead
v3.0.2
1aa7e14
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v3.0.2
  • Now try to find largest component with multiple compounds separated via . in SMILES
  • Added langchain for text explanations
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v3.0.1

03 Feb 14:01
@whitead whitead
v3.0.1
b2bbcc9
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v3.0.1

Removed ~ any bonds from SMILES strings coming from synspace

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v3.0.0

24 Jan 16:55
@whitead whitead
v3.0.0
4fe45c9
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v3.0.0
  • Added synspace method to generate synthetically feasible space
  • Added drug-like filter by default for counterfactuals
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v2.2.1

07 Dec 21:08
@whitead whitead
v2.2.1
8d592b2
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v2.2.1
  • Fixed bug in sorting for text explanations
  • Fixed empty plot names saying None
  • Added priority for naming and removed invalid names
  • Added more names (metyhl, ethyl, butyl, etc)
  • Fixed sample_space to accept partials or objects
  • Added openai prompting
  • Added name_morgan_bit as external facing
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