#1953 The bond between two Functional Group abbreviations disappears #2282
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yuleicul
commented
Feb 27, 2023
Comment on lines
221
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+238
| static isBondInContractedFunctionalGroup( | ||
| bond, | ||
| sgroups, | ||
| functionalGroups, | ||
| sgroupsFromReStruct: boolean | ||
| ): boolean { | ||
| const contractedFunctionalGroupsAtoms: number[] = [] | ||
| if (sgroupsFromReStruct) { | ||
| sgroups.forEach((sg) => { | ||
| if ( | ||
| FunctionalGroup.isContractedFunctionalGroup( | ||
| sg.item.id, | ||
| functionalGroups | ||
| ) | ||
| ) { | ||
| contractedFunctionalGroupsAtoms.push(...sg.item.atoms) | ||
| } | ||
| }) | ||
| } else { | ||
| sgroups.forEach((sg) => { | ||
| if ( | ||
| FunctionalGroup.isContractedFunctionalGroup(sg.id, functionalGroups) | ||
| ) { | ||
| contractedFunctionalGroupsAtoms.push(...sg.atoms) | ||
| } | ||
| }) | ||
| } | ||
| return ( | ||
| contractedFunctionalGroupsAtoms.includes(bond.begin) && | ||
| contractedFunctionalGroupsAtoms.includes(bond.end) | ||
| ) | ||
| bond: Bond, | ||
| sGroups: Map<number, ReSGroup> | Pool<SGroup>, | ||
| functionalGroups: Pool<FunctionalGroup> | ||
| ) { | ||
| return [...sGroups.values()].some((sGroup) => { | ||
| const sGroupId = 'item' in sGroup ? sGroup.item.id : sGroup.id | ||
| const atomsInSGroup = 'item' in sGroup ? sGroup.item.atoms : sGroup.atoms | ||
| const isContracted = FunctionalGroup.isContractedFunctionalGroup( | ||
| sGroupId, | ||
| functionalGroups | ||
| ) | ||
| return ( | ||
| isContracted && | ||
| atomsInSGroup.includes(bond.begin) && | ||
| atomsInSGroup.includes(bond.end) | ||
| ) | ||
| }) |
KonstantinEpam23
approved these changes
Feb 28, 2023
KonstantinEpam23
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#1953-the-bond-between-two-functional-group-abbreviations-dissapears
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yuleicul
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Feb 28, 2023
KonstantinEpam23
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Mar 1, 2023
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Resolves: #1953