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@@ -9,7 +9,7 @@ As such amino acid "residues" are usually part of the fundamental datastructures
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Design decisions like this and others are essentially isomorphic to the way textbooks write about these molecules.
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My experience was that while this is convenient for simple systems more complicated systems with many proteins, small molecules, etc. quickly become difficult to query and manipulate.
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Overarching Goals:
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** Overarching Goals
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1) An abstract layer for representing multi-atom structures and selections that is extensible via object-oriented programming in Python.
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2) An applied layer of advanced subclasses that represents the objects (Features) which are more isomorphic to textbook knowledge including:
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- Organic chemistry features e.g. functional groups
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- profiling of receptor-ligand interactions
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- profiling of protein-protein interactions
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Design Goals:
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** Design Goals
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1) Separation of types (i.e. classes; e.g. protein topology) and instances (i.e. type + coordinates).
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2) Separation and development of both expressive and complete patterns.
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2) Ability to incorporate data from many other libraries representations easily via an extensible interface.
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3) Ability to use portions of this library as a stable and fairly future-proof solution across the python ecosystem.
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4) Minimal core dependencies, with optional features provided by other libraries.
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Other goals:
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** Other goals
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1) Language agnostic file-format for storing objects and preserving complex relations within them, i.e. hdf5.
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2) Ability to export representations to many other commonly used formats (PDB dialects perhaps?).
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3) Optimization and parallelization built in.
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4) Optional type system (via python type hints and mypy) for developing and debugging the construction of molecules and systems.
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5) API for accessing databases of Features.
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** Usage
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The immediate "killer feature" will be for easily profiling intermolecular interactions, but there is definitely potential for use in setting up complex multi-molecular systems, structural analyses, and complex distance metric calculations in enhanced sampling simulations.
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* Version numbers
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See [[http://semver.org/]] for version number meanings.
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