2021 version

This release contains new Python tools like the ExtractPELEPoseFromTrajectory (which enables the user to extract some accepted PELE steps from the trajectory either in pdb or xtc format), PELEClusterize (which is used to clusterize some atoms of a trajectory file from PELE and obtain the density of the clusters in a PDB file), and PELEAnalyzer.

First release

This release contains Python tools to process PDB files (Preprocessing), work and handle sequences (Sequence_handler), mutate PDB files with the SCHRÖDIGNER Python API and compare a reference with the input structure using RMSD as score (Protein_Mutator), analyze PELE and MD simulations (PELE_scripts & MD_analysis), handle esterase PDB files (Esterases), and perform ML with Support Vector Machine (ML_scripts).

First version

This is the first functional version of the Python scripts that execute tasks related with proteins, Monte Carlo & MD simulation analysis, and more.

More information about this initial release can be found in the README file.