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Releases: datamol-io/datamol

0.12.4

05 Feb 15:36
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0.12.4
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0.12.4 Latest
Latest

🚀 Features

  • pass max_mols to Draw.MolsToGridImage
Assets 2

0.12.3

19 Jan 20:18
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0.12.3
4fbb047
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0.12.3

📦 Uncategorized

  • Allow additional args for colors in lasso
Assets 2

0.12.2

09 Dec 12:12
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0.12.2
5d1cde1
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0.12.2

🚀 Features

  • Add rdkit as a pypi dep
Assets 2

0.12.1

20 Nov 17:16
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0.12.1
c23d273
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0.12.1

🚀 Features

  • Added function to get the number of stereoisomers

🐛 Fixes

  • Added function to get the number of stereoisomers
Assets 2

0.12.0

28 Oct 01:53
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0.12.0
9e94d02
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0.12.0

🚀 Features

  • Compat with latest RDKit 2023.09
Assets 2

0.11.5

22 Oct 23:28
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0.11.5
3939c12
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0.11.5

🐛 Fixes

  • Improve the ChEMBL drugs dataset
Assets 2

0.11.4

18 Sep 21:48
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0.11.4
e3c4a38
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0.11.4

🐛 Fixes

  • Fix ResourceWarning due to unclosed file
Assets 2

0.11.3

04 Sep 13:14
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0.11.3
22b5bb0
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0.11.3

🐛 Fixes

  • fix zero division error in conformers
  • Make sure paths are string in datamol.fs.glob
Assets 2

0.11.2

27 Jul 15:59
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0.11.2
2619c61
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0.11.2

🚀 Features

  • Add two more datasets + ruff linting

🐛 Fixes

  • fix small typos
Assets 2

0.11.1

22 Jun 20:34
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0.11.1
6ec1615
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0.11.1

🚀 Features

  • Rewrite dm.viz.circle_grid with RDKit's canvas and support grid image for lasso highlight
  • Better control of the circular layout in circle_grid
  • Add two new functions to remove salts and solvents from a molecule

🐛 Fixes

  • Rewrite dm.viz.circle_grid with RDKit's canvas and support grid image for lasso highlight
  • Better control of the circular layout in circle_grid
Assets 2