Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Entropy02:39

Entropy

36.4K
Salt particles that have dissolved in water never spontaneously come back together in solution to reform solid particles. Moreover, a gas that has expanded in a vacuum remains dispersed and never spontaneously reassembles. The unidirectional nature of these phenomena is the result of a thermodynamic state function called entropy (S). Entropy is the measure of the extent to which the energy is dispersed throughout a system, or in other words, it is proportional to the degree of disorder of a...
36.4K
Entropy01:18

Entropy

3.6K
The first law of thermodynamics is quantitatively formulated via an equation relating the internal energy of a system, the heat exchanged by it, and the work done on it. A quantitative formulation of the second law of thermodynamics leads to defining a state function, the entropy.
When an ideal gas expands isothermally, the disorder in the gas increases. From the molecular perspective, the gas molecules have more volume to move around in.
Consider an infinitesimal step in the expansion, which...
3.6K
Standard Entropy Change for a Reaction03:00

Standard Entropy Change for a Reaction

25.0K
Entropy is a state function, so the standard entropy change for a chemical reaction (ΔS°rxn) can be calculated from the difference in standard entropy between the products and the reactants.
25.0K
Indicators02:39

Indicators

61.1K
Certain organic substances change color in dilute solution when the hydronium ion concentration reaches a particular value. For example, phenolphthalein is a colorless substance in any aqueous solution with a hydronium ion concentration greater than 5.0 × 10−9 M (pH < 8.3). In more basic solutions where the hydronium ion concentration is less than 5.0 × 10−9 M (pH > 8.3), it is red or pink. Substances such as phenolphthalein, which can be used to determine the pH of a solution, are...
61.1K
Entropy and Solvation02:05

Entropy and Solvation

8.5K
The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
8.5K
Entropy within the Cell01:22

Entropy within the Cell

13.0K
A living cell's primary tasks of obtaining, transforming, and using energy to do work may seem simple. However, the second law of thermodynamics explains why these tasks are harder than they appear. None of the energy transfers in the universe are completely efficient. In every energy transfer, some amount of energy is lost in a form that is unusable. In most cases, this form is heat energy. Thermodynamically, heat energy is defined as the energy transferred from one system to another that...
13.0K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Correction: Arockiaraj et al. Topological and Spectral Properties of Wavy Zigzag Nanoribbons. <i>Molecules</i> 2023, <i>28</i>, 152.

Molecules (Basel, Switzerland)·2026
Same author

Exploring Entropy-Energy Relationships in PHI Zeolite through Topological Indices.

Journal of chemical information and modeling·2026
Same author

Graph theoretical characterization and QSPR modeling of aluminum and magnesium hydroxide networks through integrated face degree topological indices.

The European physical journal. E, Soft matter·2026
Same author

Applications of Sombor topological indices and entropy measures for QSPR modeling of anticancer drugs: a Python-based methodology.

Scientific reports·2025
Same author

Corrigendum to "Several distance and degree-based molecular structural attributes of cove-edged graphene nanoribbons" [Heliyon Volume 10, Issue 15, August 2024, Article e34944].

Heliyon·2025
Same author

Linear model based on neighborhood ABS index for graph energy in benzenoid hydrocarbons and maximum index cactus graphs.

Scientific reports·2025
Same journal

Unified heterogeneity-aware benchmark of drug synergy prediction: a cross-study analysis of traditional machine learning and graph deep learning models.

Journal of cheminformatics·2026
Same journal

Count your bits: fingerprint benchmarking to assess broad chemical space representation.

Journal of cheminformatics·2026
Same journal

Sampling out-of-distribution chemical spaces via Bayesian flow.

Journal of cheminformatics·2026
Same journal

Hold on tight: the kinetic profiling of opioid receptor ligands using the CORAL-MD.

Journal of cheminformatics·2026
Same journal

Transformer-accelerated discovery of inhibitors targeting the RpsA<sub>Δ438</sub> deletion in PZA-resistant tuberculosis.

Journal of cheminformatics·2026
Same journal

DICL: a manually curated database of ion channels and ligands as a useful platform for drug discovery targeting ion channels.

Journal of cheminformatics·2026
See all related articles

Related Experiment Video

Updated: Feb 13, 2026

Tracking and Quantifying Developmental Processes in C. elegans Using Open-source Tools
10:41

Tracking and Quantifying Developmental Processes in C. elegans Using Open-source Tools

Published on: December 16, 2015

9.3K

ChemGraphX: an open-source web tool for computing topological indices and entropy measures.

Kavin Jacob1, Joseph Clement2, Micheal Arockiaraj3

  • 1Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vellore, India.

Journal of Cheminformatics
|February 12, 2026
PubMed
Summary
This summary is machine-generated.

ChemGraphX is a new open-source tool for calculating topological indices in chemical structures. It addresses computational challenges, offering efficient analysis for quantitative structure-activity/property relationships (QSAPR).

Keywords:
ChemGraphXDegree-based indicesDistance-based indicesEntropy measuresWeb-based tool

More Related Videos

Applications of EEG Neuroimaging Data: Event-related Potentials, Spectral Power, and Multiscale Entropy
11:15

Applications of EEG Neuroimaging Data: Event-related Potentials, Spectral Power, and Multiscale Entropy

Published on: June 27, 2013

34.4K
Computational Reconstruction of Pancreatic Islets as a Tool for Structural and Functional Analysis
07:58

Computational Reconstruction of Pancreatic Islets as a Tool for Structural and Functional Analysis

Published on: March 9, 2022

1.9K

Related Experiment Videos

Last Updated: Feb 13, 2026

Tracking and Quantifying Developmental Processes in C. elegans Using Open-source Tools
10:41

Tracking and Quantifying Developmental Processes in C. elegans Using Open-source Tools

Published on: December 16, 2015

9.3K
Applications of EEG Neuroimaging Data: Event-related Potentials, Spectral Power, and Multiscale Entropy
11:15

Applications of EEG Neuroimaging Data: Event-related Potentials, Spectral Power, and Multiscale Entropy

Published on: June 27, 2013

34.4K
Computational Reconstruction of Pancreatic Islets as a Tool for Structural and Functional Analysis
07:58

Computational Reconstruction of Pancreatic Islets as a Tool for Structural and Functional Analysis

Published on: March 9, 2022

1.9K

Area of Science:

  • Computational Chemistry
  • Graph Theory
  • Cheminformatics

Background:

  • Topological indices are crucial graph invariants for quantitative structure-activity/property relationships (QSAPR).
  • Calculating these indices for large chemical systems presents significant computational challenges.
  • Existing methods may lack efficiency or versatility for diverse chemical frameworks.

Purpose of the Study:

  • To introduce ChemGraphX, an open-source web tool designed for efficient computation of topological indices.
  • To provide a versatile solution for analyzing structural properties of chemical frameworks.
  • To validate the capability of ChemGraphX in computational and graph-theoretical chemistry.

Main Methods:

  • Development of an open-source web tool, ChemGraphX.
  • Implementation of algorithms for computing distance and degree-based topological indices and entropy measures.
  • Support for diverse input formats including .pdb, .mol, adjacency lists, and adjacency matrices.

Main Results:

  • ChemGraphX efficiently computes various topological indices and entropy measures.
  • The tool demonstrates versatility across different chemical and graph-theoretical applications.
  • Comparative analysis indicates ChemGraphX's effectiveness against existing tools.

Conclusions:

  • ChemGraphX offers an efficient and versatile solution for calculating topological indices in chemical systems.
  • The tool aids in overcoming computational challenges in QSAPR analysis.
  • ChemGraphX is a valuable resource for researchers in computational chemistry and graph theory.