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1.0.4

  • Updated packages in requirements.txt
  • Fingerprint now cast as float instead of np.float
  • Minor updates to README.md
  • Fixed an error that prevented DeepFrag from loading PDB files without the .pdb extension. (Affects only recent versions of prody?)
  • Added test_installation.sh to make it easy to verify that DeepFrag is installed correctly. Downloads sample data (PDB ID 1XDN) and runs DeepFrag.

1.0.3

  • CLI parameters --cx, --cy, --cz, --rx, --ry, and --rz can now be floats (not just integers). We recommend specifying the exact atomic coordinates of the connection and removal points.
  • Fixed a bug that caused the --full parameter to throw an error when performing fragment addition (but not fragment replacement) using the CLI implementation.
  • Minor updates to the documentation.

1.0.2

  • Added a CLI implementation of the program. See README.md for details.
  • Added a version number and citation to the program output.

1.0.1

  • Removed open-babel dependency.
  • Added option (cpu_gridify) to improve use on CPUs when no GPU is available.
  • Updated data/README.md with new location of data files.
  • Fixed a config import.

1.0

Original version.