Installations

npm install aromaticity-core

Developer Guide

BETA

Typescript

Yes

Module System

CommonJS

Node Version

12.19.0

NPM Version

6.14.8 Pull Requests

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Languages

2

TypeScript

JavaScript

TypeScript (94.56%)

JavaScript (5.44%)

Developer

aromaticity

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GitHub Statistics

GPL-3.0 License

2 Stars

20 Commits

1 Forks

1 Watchers

1 Branches

2 Contributors

Updated on Jan 28, 2023

Maintainers

1

View All 2 Contributors

Package Meta Information

Latest Version

1.6.5

Package Id

aromaticity-core@1.6.5

Unpacked Size

67.96 kB

Size

21.20 kB

File Count

10

NPM Version

6.14.8

Node Version

12.19.0

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Cumulative downloads

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Dependencies

3

@types/fs-extra axios openchemlib

Dev Dependencies

2

esm typescript

aromaticity-core

The core of aromaticity.

Use that library to compute Molecule Properties and query PubChem.

For more information visit: https://aromaticity.io/core.

Docs

Compute Molecule Properties
Query PubChem
- Query
- Fetched Properties
Examples

Compute Molecule Properties

Constructor

new Molecule(SMILES: string)

Molecule Properties

Properties	Description
`acceptor: number`	Returns the Acceptor Number.
`averageBondLength(nonHydrogenBondsOnly: boolean = false): number`	Returns the Average Bond Length.
`bonds: number`	Returns the Bonds Number.
`donor: number`	Returns the Donor Number.
`formula(isHTML: boolean = false): string`	Returns the Molecular Formula.
`IUPACName(cb: Function): void`	Get the IUPAC Name and pass it to a callback function.
`logP: number`	Returns the LogP.
`logS: number`	Returns the LogS.
`polarSurfaceArea: number`	Returns the Polar Surface Area.
`rotatableBonds: number`	Return the Rotatable Bonds Number.
`stereoCenters: number`	Returns the Stereo Centers Number.
`SVG(width: number = 400, height: number = 400): string`	Returns the SVG.
`weight: number`	Returns the Molecular Weight.
`toMolfile(isV2000: boolean = false): string`	Return the MolFile.
`toSMILES(): string`	Returns the SMILES.

Molfile

Function	Description
`molFileToMol(Molfile: string): Molecule`	Returns Molecule from Molfile.
`molFileToSmiles(Molfile: string): string`	Returns SMILES from Molfile.

Query PubChem

Query

PubChem(smiles: string, PropertiesToFetch: Property[]|Property, cb: Function)

Fetched Properties

From PubChem you can fetch the following properties:

Property	Description
`MolecularFormula`	Molecular formula.
`MolecularWeight`	The molecular weight is the sum of all atomic weights of the constituent atoms in a compound, measured in g/mol. In the absence of explicit isotope labelling, averaged natural abundance is assumed. If an atom bears an explicit isotope label, 100% isotopic purity is assumed at this location.
`CanonicalSMILES`	Canonical SMILES (Simplified Molecular Input Line Entry System) string. It is a unique SMILES string of a compound, generated by a “canonicalization” algorithm.
`IsomericSMILES`	Isomeric SMILES string. It is a SMILES string with stereochemical and isotopic specifications.
`InChl`	Standard IUPAC International Chemical Identifier (InChI). It does not allow for user selectable options in dealing with the stereochemistry and tautomer layers of the InChI string.
`InChIKey`	Hashed version of the full standard InChI, consisting of 27 characters.
`IUPACName`	Chemical name systematically determined according to the IUPAC nomenclatures.
`XLogP`	Computationally generated octanol-water partition coefficient or distribution coefficient. XLogP is used as a measure of hydrophilicity or hydrophobicity of a molecule.
`ExactMass`	The mass of the most likely isotopic composition for a single molecule, corresponding to the most intense ion/molecule peak in a mass spectrum.
`MonoisotopicMass`	The mass of a molecule, calculated using the mass of the most abundant isotope of each element.
`TPSA`	Topological polar surface area, computed by the algorithm described in the paper by Ertl et al.
`Complexity`	The molecular complexity rating of a compound, computed using the Bertz/Hendrickson/Ihlenfeldt formula.
`Charge`	The total (or net) charge of a molecule.
`HBondDonorCount`	Number of hydrogen-bond donors in the structure.
`HBondAcceptorCount`	Number of hydrogen-bond acceptors in the structure.
`rotatableBondCount`	Number of rotatable bonds.
`HeavyAtomCount`	Number of non-hydrogen atoms.
`IsotopeAtomCount`	Number of atoms with enriched isotope(s)
`AtomStereoCount`	Total number of atoms with tetrahedral (sp3) stereo [e.g., (R)- or (S)-configuration]
`DefinedAtomStereoCount`	Number of atoms with defined tetrahedral (sp3) stereo.
`UndefinedAtomStereoCount`	Number of atoms with undefined tetrahedral (sp3) stereo.
`BondStereoCount`	Total number of bonds with planar (sp2) stereo [e.g., (E)- or (Z)-configuration].
`DefinedBondStereoCount`	Number of atoms with defined planar (sp2) stereo.
`UndefinedBondStereoCount`	Number of atoms with undefined planar (sp2) stereo.
`CovalentUnitCount`	Number of covalently bound units.
`Volume3D`	Analytic volume of the first diverse conformer (default conformer) for a compound.
`XStericQuadrupole3D`	The x component of the quadrupole moment (Qx) of the first diverse conformer (default conformer) for a compound.
`YStericQuadrupole3D`	The y component of the quadrupole moment (Qy) of the first diverse conformer (default conformer) for a compound.
`ZStericQuadrupole3D`	The z component of the quadrupole moment (Qz) of the first diverse conformer (default conformer) for a compound.
`FeatureCount3D`	Total number of 3D features (the sum of FeatureAcceptorCount3D, FeatureDonorCount3D, FeatureAnionCount3D, FeatureCationCount3D, FeatureRingCount3D and FeatureHydrophobeCount3D)
`FeatureAcceptorCount3D`	Number of hydrogen-bond acceptors of a conformer.
`FeatureDonorCount3D`	Number of hydrogen-bond donors of a conformer.
`FeatureAnionCount3D`	Number of anionic centers (at pH 7) of a conformer.
`FeatureCationCount3D`	Number of cationic centers (at pH 7) of a conformer.
`FeatureRingCount3D`	Number of rings of a conformer.
`FeatureHydrophobeCount3D`	Number of hydrophobes of a conformer.
`ConformerModelRMSD3D`	Conformer sampling RMSD in Å.
`EffectiveRotorCount3D`	Total number of 3D features (the sum of FeatureAcceptorCount3D, FeatureDonorCount3D, FeatureAnionCount3D, FeatureCationCount3D, FeatureRingCount3D and FeatureHydrophobeCount3D)
`ConformerCount3D`	The number of conformers in the conformer model for a compound.
`Fingerprint2D`	Base64-encoded PubChem Substructure Fingerprint of a molecule.

Examples

import { Molecule } from 'aromaticity-core';

let mol = new Molecule('CCCO');

mol.IUPACName((name) => {
    console.log(name);  // propan-1-ol
})

console.log(mol.weight);    // 60

console.log(mol.formula())  // C3H8O

import { PubChem, Property } from 'aromaticity-core';

PubChem('CCC', [Property.MolecularFormula, Property.Complexity], (res) => {
    console.log(res);   // { CID: 6334, MolecularFormula: 'C3H8', Complexity: 0 }
})

PubChem('[Ca++]', Property.Charge, (res) => {
    console.log(res);   // 2
})

No vulnerabilities found.

10

Binary-Artifacts

Determines if the project has generated executable (binary) artifacts in the source repository.

10

License

Determines if the project has defined a license.

9

Vulnerabilities

Determines if the project has open, known unfixed vulnerabilities.

0

Code-Review

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0

SAST

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0

Maintained

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0

CII-Best-Practices

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0

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0

Fuzzing

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0

Branch-Protection

Determines if the default and release branches are protected with GitHub's branch protection settings.

Score

2.9

/10

Last Scanned on 2025-07-14

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