schrodinger.analysis.enrichment: A module for calculating Enrichment Factors and reporting on the
effectiveness of a ligand database screen seeded with known
actives.
schrodinger.analysis.visanalysis: Molecular structures reside in a three-dimensional world and
naturally enough give rise to three-dimensional data.
schrodinger.application.desmond.cmj: This module provides fundamental facilities for writing a multisim
driver script, for writing multisim concrete stage classes, and for
dealing with protocol files.
schrodinger.application.desmond.system_builder_util: The script truncates protein beyond truncate_distance from ligand
atoms, restrain remaining protein heavy atoms beyond
restrain_distance from ligand atoms, and solvate it by
solvent_buffer distance.
schrodinger.application.desmond.title_to_hex: This map can be displayed by using the --pkl_name option before
launching to see what edges in the graph are available for
extension.
schrodinger.application.jaguar.rmsd: This module is a subclass of schrodinger.structutils.rmsd to
provide ability to do searching over more permutations of possible
renumbering.
schrodinger.application.matsci.enumeration: A class and function that help enumerate possibilities - could be
enumerating over items of a list or enumerating the element at
various atom positions in a structure, for instance.
schrodinger.application.matsci.reorder: Creates a frame that contains widgets to aid in reordering two
structures to have the same atom order, plus functions to estimate
atom ordering.
schrodinger.application.msv.gui.msv_menu: Holds the list of all menu information including menu names, menu option names,
slots, tool tips, short cuts, and child lists.
schrodinger.application.msv.msv_menu: Holds the list of all menu information including menu names, menu option names,
slots, tool tips, short cuts, and child lists.
schrodinger.infra.mmkv: Wrapper classes and functions for dealing with the MMKV library,
which is used to read & write Epik, LigPrep, and ConfGen input
files.
schrodinger.protein.assignment: Module for optimizing hydroxyl, thiol and water orientiations,
Chi-flips of asparagine, glutamine and histidine, and protonation
states of aspartic acid, glutamic acid, and histidine.
schrodinger.protein.captermini: Module for capping uncapped terminal residues in a protein
structure by adding NME or ACE caps as appropriate.
schrodinger.protein.getpdb_utility: Copy a PDB file out of the PDB directory, or, if not found, download it from the
rcsb repository: http://www.rcsb.org/pdb/files/.
schrodinger.protein.helix: Module for converting residue sequences to 3D structures with an
a-helix secondary structure.
schrodinger.protein.sequence: This module allows to iterate over all sequences in a given protein
CT, and to iterate over residues of each (in sequence order).
schrodinger.structure: A module containing the central interface for reading and editing
chemical structures.
schrodinger.structutils.createfragments: This script will break up a set of input molecules into fragments
based on some simple rules, similar to those described in the original
RECAP paper.
schrodinger.trajectory.prody.pca: This module defines classes for principal component analysis (PCA)
and essential dynamics analysis (EDA) calculations.
schrodinger.ui.macromodel: MacroModel GUI components with Maestro look and feel that are designed to
plug and play with the schrodinger.ui.appframework.AppFramework class.
schrodinger.utils.ligfilter: Support module for Ligfilter applications, including parsing functions,
filtering criteria, constants, and setting up of the default composite
SMARTS patterns.