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molstar

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A comprehensive macromolecular library.

github.com/molstar/molstar

molstar/molstar

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/** * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose <alexander.rose@weirdbyte.de> */ import { Structure, Unit } from '../../../mol-model/structure'; import { StructureElement } from '../../../mol-model/structure/structure'; import { ElementSymbol } from '../../../mol-model/structure/model/types'; /** * Nitrogen in a quaternary amine */ export declare function isQuaternaryAmine(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; /** * Nitrogen in a tertiary amine */ export declare function isTertiaryAmine(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex, idealValence: number): boolean; /** * Nitrogen in an imide */ export declare function isImide(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; /** * Nitrogen in an amide */ export declare function isAmide(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; /** * Sulfur in a sulfonium group */ export declare function isSulfonium(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; /** * Sulfur in a sulfonic acid or sulfonate group */ export declare function isSulfonicAcid(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; /** * Sulfur in a sulfate group */ export declare function isSulfate(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; /** * Phosphor in a phosphate group */ export declare function isPhosphate(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; /** * Halogen with one bond to a carbon */ export declare function isHalocarbon(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; /** * Carbon in a carbonyl/acyl group * * TODO currently only checks intra bonds for group detection */ export declare function isCarbonyl(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; /** * Carbon in a carboxylate group */ export declare function isCarboxylate(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; /** * Carbon in a guanidine group */ export declare function isGuanidine(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; /** * Carbon in a acetamidine group */ export declare function isAcetamidine(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; export declare function isPolar(element: ElementSymbol): boolean; export declare function hasPolarNeighbour(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean; export declare function hasAromaticNeighbour(structure: Structure, unit: Unit.Atomic, index: StructureElement.UnitIndex): boolean;