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Commits on Dec 10, 2024

• update how default message is update in argparse

  enordquist

  committed
  8942d29

Commits on Nov 13, 2024

• update mcs_draw.py

  enordquist

  committed
  ea238e2

Commits on Nov 5, 2024

• update output, remove confusing mcs_rmsd

  enordquist

  committed
  004af6d

• another major bug fix

  enordquist

  committed
  aa066dd

• major bug fix

  enordquist

  committed
  aaa6876

Commits on Oct 22, 2024

• calc RMSD wrt warhead

  enordquist

  committed
  02174f8

Commits on Oct 16, 2024

• upload script for calc center of PDB format molecule

  enordquist

  committed
  6acc66f

• small change

  enordquist

  committed
  8246f58

• new script for getting ligand LGFE of warhead from reference containing warhead as substructure

  enordquist

  committed
  128db1f

• fixes to how ligands read in, and more comments

  enordquist

  committed
  1f02984

• MCS FRACtion defined by warhead fraction not reference ligand fraction

  enordquist

  committed
  2d09910

Commits on Oct 8, 2024

• update to use mmff

  enordquist

  committed
  688b5c2

• adding a simple script for MCS alignment and RMSD

  enordquist

  committed
  8059e63

• Initial commit

  enordquist

  authored
  de655a6