pdbfixer.py
77.6 KB
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Neutralise systems with formal charges from the PDB (#301) · 2744212e
* Add API to download formal charges for missing templates * Use formal charges in _createForceField * Add tests for formal charges * Download charges from CCD when attempting to solvate * Fix charges for default ion atom names * Simplify formal charges logic * Expose downloadFormalCharges and remove getAllFormalCharges * Unify and cache CCD lookups * Fix bugs * Cache a failed CCD download * Remove old formalCharges argument from registerTemplate * Only attempt to download formal charges if they will be used * Add SMILES to CCD cache * Clean up new code and add docstrings * Only apply formal charges when all and only atom names match between the CCD and PDB * Allow formal charges to be set with or without leaving atoms * Address concerns from code review * Remove leftover reference to checkCache * Do not cap chains in test_charge_and_solvate * Add forceField optional argument to addSolvent * Cap with glycine in tests * Add another test with a charged ligand * Cosmetic commit to re-trigger tests * Update pdbfixer/pdbfixer.py
Josh A. Mitchell committed