Class: Chemicalml::Convention::Molecular::Constraints::BondStereoWedgeHashMustHaveAtomRefs2

Inherits:
Constraint::NodeConstraint
  • Object
show all
Defined in:
lib/chemicalml/convention/molecular/constraints/bond_stereo_wedge_hash_must_have_atom_refs2.rb

Overview

Molecular convention: <bondStereo> value W (wedge) or H (hatch) MUST have atomRefs2 and MUST NOT have atomRefs4.

Constant Summary collapse

WEDGE_HASH_VALUES = 
%w[W H].freeze

Instance Method Summary collapse

Methods inherited from Constraint::NodeConstraint

#check

Instance Method Details

#check_node(node, path) ⇒ Object 



13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
 
# File 'lib/chemicalml/convention/molecular/constraints/bond_stereo_wedge_hash_must_have_atom_refs2.rb', line 13

def check_node(node, path)

  value = node.content.to_s.upcase
  return [] unless WEDGE_HASH_VALUES.include?(value)

  violations = []
  if node.atom_refs2.to_s.strip.empty?
    violations << violation(
      path: (path + [describe(node)]).join('/'),
      message: "bondStereo value #{value.inspect} must have atomRefs2 " \
               '(first atom = sharp end, second = blunt end)'
    )
  end
  unless node.atom_refs4.to_s.strip.empty?
    violations << violation(
      path: (path + [describe(node)]).join('/'),
      message: "bondStereo value #{value.inspect} must not have atomRefs4 " \
               '(only C/T cis-trans values use atomRefs4)'
    )
  end
  violations
end