v1.1.10

• remove the same model weights' in molnetpack >= 1.1.8. (We could use the same release address until the weights have been updated.)
• modify the argument and return values of API for better usage.

Full Changelog: v1.1.8...v1.1.10

v1.1.9

• Fix the GitHub release address.

Full Changelog: v1.1.8...v1.1.9

v1.1.8

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

v1.1.5

• enable the local checkpoint path;
• add evaluation (cosine similarity) step.

v1.1.0 - 3DMolMS

• PyPI package - molnetpack
• checkpoint for MS/MS prediction
• checkpoint for CCS prediction
• usage of saving molecular embedding