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Tag: conformations

2015

Multiple conformations of a molecule in RDKit

Jan 12 2015

posted in IPython notebook

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Multiple conformations of a molecule in RDKit

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IPython notebook

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list comprehension, rdkit, substructure, python, MMFF, optimization, lists, blogging, merging, notebook, matplotlib, combining, PyMOL, editing, conformations, alignment, dihedral

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