v1.3.4

v1.3.4

• Make mae flag convert clusters as well as top poses to mae
• Let user choose number of clusters through analysis_nclust flag
• Allow user to specify the columns of the report via be_column, te_column and limit_column.

v1.3.3

v1.3.3

• Include only analysis flag

v1.3.2

v1.3.2

• Automatically score the simulation by making the average of the 25% best energy structures.

• Reorder top energy structures

• Support conda deployment for python 3.8

v1.3.1

v1.3.1

• Fixed bug in xtc analysis
• Renew environment on SCHRODINGER subprocess

v.1.30

v1.3.0

• Set constraints by smiles

• Include a default posprocessing module with plots, top poses and clusters

• Separate between AdaptivePELE induced fit (induced_fit_fast) and PELE indeced fit (induced_fit_exhaustive)

• Include skip_ligand_prep option to jump PlopRotTemp missing residue

• Give option ot the user to specify the atom_dist by chain:resname:atomname (A:125:CA)

• Give option mae to transform the best structures to mae files with the metrics as properties

• Give option to include external constraints by atomnumber and chain:resnum:atomname

• Fix minor bugs

v1.2.3

v1.2.3

• Automatic PCA mode
• Fix minor bug on global exploration
• Set PPP as external dependence

v1.2.2

V1.2.2

• Fix global exploration bug when joining ligand & receptor
• Add rescoring feature to local a single minimum
• Add induce_fit mode and exploration mode within water_lig parameters to explore hydration sites without moving the ligand or while making the entrance of the ligand.
• Some minor fixes

v1.2.1

v1.2.1

• Add verboseMode
• Add waterPELE and set defaults as we did on WaterMC paper
• Include executable path, data and documents overwriting all constants.py
• Minor fixes

1.2.0

v1.2

• Conda installation
• Insert AdaptivePELE as external dependencie
• Fix minor bugs

v1.1.0

V1.1.0

• Automatic Platform to automatically launch PELE&adaptivePELE. It creates the forcefield parameters, the control files, the PELE input.pdb and finally launch the simulation.

• Flexibility to include MSM and Frag PELE

• Flexibility to include analysis scripts

• Flexibility to include PELE modes