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v1.1.8
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@JosieHong JosieHong released this 28 Aug 18:07
· 6 commits to main since this release
v1.1.8
4b43e64

v1.1.8:

  • Release retention time prediction model.

v1.1.7:

  • Update MolConv to MolConv 2.0, which is introduced in "Hong, Y., Welch, C.J., Piras, P. and Tang, H., 2024. Enhanced structure-based prediction of chiral stationary phases for chromatographic enantioseparation from 3D molecular conformations. Analytical Chemistry, 96(6), pp.2351-2359.".

v1.1.6:

  • Release orbitrap ms/ms model, and codes for fine-tuning our model on customized data;
  • Move the model weights on google drive to GitHub release.

Full Changelog: v1.1.5...v1.1.8

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