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Improve basic support for elements (single-atom residues, metal, noble gas) that are unsupported by ad4 #259
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script: mk_prepare_receptor
…cript: mk_prepare_receptor
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This is for #252. Although still very primitive, it has the basic support to allow all elements (1-118 is this even necessary), single-atom residues, metal or noble gas to be in receptor (polymer).
Here's a summary of major changes:
covalent_radius
frommeeko.utils.rdkitutils
,mini_periodic_table
frommeeko.utils.utils
They were replaced by the equivalent references, which are:
Made some other minimal adjustments in accordance to the replacement.
When constructing a polymer, always not make intermol (between two monomers) bonds involving metal or noble gas, since there isn't a good solution for padding either.
Allow single-atom residues and stop checking for unsupported elements in template generation.
Single-atom residues like Co2+, Ar, etc., although not registered, they can now be fetched from PDB (CCD) and will have integer charges unless overridden by user. The template will always be built following the unbound ligand routine not linked.
For receptor preparation involving ad4-unsupported elements, it's always possible to generate the receptor json/pdb file but the PDBQT file requires a valid atom type in the parameter file. Unspecified atom type shall not be forgiven and the error message will be:
mk_prepare_receptor.py
--write_pdb