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Formal charge assignment #72

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avirshup opened this issue Aug 10, 2016 · 0 comments
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Formal charge assignment #72

avirshup opened this issue Aug 10, 2016 · 0 comments
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avirshup commented Aug 10, 2016 •
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Need to either get formal charges from OpenBabel or find another way of assigning them. Supports #39
@avirshup avirshup self-assigned this Aug 10, 2016
avirshup pushed a commit that referenced this issue Aug 11, 2016
Basic fix for #72.
2b35e39 
 - Add `assign_formal_charges` tool - this is a rough routine based on basic valence cases.
 - Add `clean_pdb` tool - convenience routine for assigning hydrogens, bonds, and formal charges to structures from PDB files
@avirshup avirshup mentioned this issue Aug 11, 2016
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