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AlphaPulldown 2.0.0 beta v1

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@dingquanyu dingquanyu released this 09 Apr 14:41
· 467 commits to main since this release
05ae2d9

New features added:

  1. Refactorised the codes; introduced folding_backend #303 thanks for the help from @maurerv and @DimaMolod
  2. Allow the user to pad input matrices to desired number of MSAs and desired number of residues to speed up overall modelling process and avoid unnecessary re-compiling of AlphaFold neural network.
  3. New way of modelling with customised structure templates without the need of recalculating the features again. #268
  4. Separated post-modelling processes from prediction process #297 by @DimaMolod
  5. Supports full mmseqs2 mode i.e. without the need of local structural template database when using mmseqs mode #233

Bugs fixed:

  1. Fixed incorrect colour scheme when ploting structures in jupyter-notebook #304 thanks for the help from @gchojnowski and report from @gilep
  2. Fixed operands broadcast error when the features are created by mmseqs2 #287 thanks for the report from @Qrouger
  3. Updated alpha-analysis.sif to avoid crashes when no model satisfies the cutoff value #307
  4. Fix the config.cfg to avoid installing tensorflow versions that are not compatible with GPUs without latest CUDA. #298 Thanks for the help from @kashyapchhatbar

Notice:
Apart from installing the beta version of alphapulldown from pypi, using pip install alphapulldown==2.0.0b1, please re-download the alpha-analysis singularity images again.
If your results are from AlphaPulldown prior to version 1.0.0, please use the link: alpha-analysis_jax_0.3.sif.
If your results are from AlphaPulldown with version >=1.0.0, please use the link: alpha-analysis_jax_0.4.sif.