API Documentation
opencadd A Python library for structural cheminformatics |
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Core objects used across the library |
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Superposition engines |
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Defines easy programmatic access for any entry point |
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Command Line Interface for opencadd |
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Base class for all the superposition engines. |
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Aligner based on MDAnalysis' superposition algorithms. |
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MMLigner (Collier et al., 2017) works by minimizing the ivalue of the alignment. |
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Theseus superposes a set of macromolecular structures simultaneously using the method of maximum like-lihood (ML), rather than the conventional least-squares criterion. |
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Utilities for sequence alignment |
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Useful utilities used across the library |