class Chem::Topology::Templates::Builder

Defined in:

chem/topology/templates/builder.cr

Constant Summary

ATOM_NAME_PATTERN = "[A-Z]{1,3}[0-9]{0,2}"
ATOM_SEP_REGEX = /(?<=[A-Z0-9\)\]])#{BOND_ORDER_PATTERN}(?=[A-Z0-9])/
ATOM_SPEC_REGEX = /(#{ATOM_NAME_PATTERN})(\[([A-Z][a-z]?)\])?([\+-]\d?)?(\((\d)\))?/
BOND_ORDER_PATTERN = "[-=#]"
BOND_REGEX = /(#{ATOM_NAME_PATTERN})(#{BOND_ORDER_PATTERN})(#{ATOM_NAME_PATTERN})/

Constructors

Class Method Summary

Instance Method Summary

Constructor Detail

def self.new(kind : Residue::Kind = :other) #

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Class Method Detail

def self.build(kind : Residue::Kind = :other, &) : ResidueType #

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Instance Method Detail

def branch(spec : String) #

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def build : ResidueType #

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def code(char : Char) : Nil #

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def cycle(spec : String) #

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def description(name : String) #

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def link_adjacent_by(spec : String) #

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def main(spec : String) #

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def name(name : String) #

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def names : Array(String) #

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def names(*names : String) #

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def remove_atom(atom_name : String) #

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def root(atom_name : String) #

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def sidechain(&) #

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def sidechain(spec : String) #

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