The 26 best Free programs for chemical engineers and laboratory technicians


We present these 26 free programs, ideal for students and professionals in chemical engineering, both to work and to learn.

All these programs are free, we hope that you download them, try them and leave us your comments and opinions.

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Toxmatch - Exploring chemical similarity

Toxmatch is a flexible and user-friendly open-source software application that encodes several chemical similarity indices to facilitate the grouping of chemicals into categories and read-across.


Chethermo - Software for Introductory Chemical Engineering Thermodynamics

Introductory Chemical Engineering Thermodynamics helps readers master the fundamentals of applied thermodynamics as practice today. The text is distinctive in making the molecular perspectives accessible at the introductory level and connecting properties with practical applications.


PyRx | Virtual Screening Tool - Virtual Screening software for Computational Drug Discovery.

PyRx is a Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. PyRx enables Medicinal Chemists to run Virtual Screening from any platform and helps users in every step of this process - from data preparation to job submission and analysis of the results.


Numerics for Chemical Engineering - Numerical models for chemical and process engineering 

NCE Calculation Framework is a library of routines, models and data applicable to chemical and process engineering calculations, written in Java.


CH5M3D - HTML5 program for drawing and editting molecular structures.

This program uses a combination of HTML5 and javascript to interactively draw and edit 3-dimensional structures of small molecules. While several useful web pages are included that require no modification, library calls are documented and examples provided to show how more advanced web pages can be created.


KoBra - Calculation of diffusion coefficients of sorbates inside nanoporous materials at different loadings.

This is a standalone program for a) the calculation of diffusion coefficients of sorbates inside nanoporous materials at different loadings by using transition rate constants and for b) solving the master equation for a system consisted of a large number of unit cells per each direction.


pychemqt - Chemical Engineering process simulations program.

pychemqt is a software for simulate units operations in Chemical Engineering.


Chemistry Calculator - A chemistry calculator.

Solve equations, view charts and graphs, make conversions, balance equations and more.


qmol - A simple molecular weight calculator.

qmol is a simple molecular weight calculator, available for Linux and Windows, derived from Tomislav Gountchev's KMol. You can enter a formula, (e.g. CH3(CH2)2OH) and get its molecular weight (60.0959 g/mol) and its elemental composition (C3H8O: C 59.96; H 13.42; O 26.62 %).


eq-diagr - Chemical Equilibrium Diagrams

Create chemical equilibrium and predominance area diagrams easily.


EasyChem - Designed to draw chemical molecules in an intuitive way.

EasyChem is designed to draw chemical molecules in an intuitive way, with a very high quality (designed for book-publishing). Exporting is done to various formats (PostScript, Fig, LaTeX, etc.) to help you integrate your drawing in any software you use.


ASALI - An open-source code for chemical engineers 

Do you work with chemical reactors? Are you curious about them? ASALI is the open-source code that you are looking for. Chemical reactor models, transport/thermodynamic properties of gases, equilibrium calculations. ASALI couples all these features with an user friendly graphical interface. Modeling chemical reactors has never been so easy.


Luscus - Molecular editor and viewer

Luscus is the program for graphical display and editing of molecular systems. The program allows fast and easy building and/or editing different molecular structures, up to several thousands of atoms large.


JChemPaint - Drawing 2D chemical structures 

The JChemPaint Applet and Swing Application are Java programs for drawing 2D chemical structures like those found in most chemistry textbooks. It is based on the Chemistry Development Kit (


Facyt-quimicomp - Laboratory of Computational Chemistry.

Software and codes created in "Laboratorio de Química Computacional" of "Facultad de Ciencias y Tecnología" of "Universidad de Carabobo".


Chemitorium - Free Organic Chemistry Analysis and Visualisation Tool

Free Organic Chemistry Analysis and Visualisation Tool; Chemical formula editor, calculation of threedimensional molecular structures, high-quality realtime rendering...


AMBIT - Chemical structures database & machine learning

AMBIT offers a cheminformatics data management for chemical substances, structures and nanomaterials.


The Chemistry Development Kit - A scientific library for bio and cheminformatics and computational chemistry.

The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java.


SketchEl - Chemical structure sketching tool, for use with various cheminformatics applications. 

Chemical structure sketching tool, for use with various cheminformatics applications. Convenient to use and moderately sophisticated. Suitable for viewing, creating and editing MDL MOL files.


Toxtree - Toxicity prediction for chemical compounds.

A GUI application which estimates toxic hazard of chemical compounds. The latest version includes the following toxicity prediction modules.


Chemical Mass Calculator - Calculates chemical compounds molar masses.

Small and fast software that calculates the molar mass of a chemical formula. Can redirect user to the wiki page of the compund or to the NCBI chemical database. Multilanguage.


MoleCalc - A molecular weight calculator

A molecular weight calculator written in Visual Basic.


Reack - Chemical reactions: balancing and stoichiometric calculations

This app allows build by introducing chemical compunds or import from a database equations of chemical reactions and balance them. Also it makes stoichiometric calculations with the balanced equation.


JBioFramework - Growing suite of proteomics simulations for educational purposes.

JBioFramework (JBF) is a set of two different chemical separations simulations (2D Electrophoresis and Mass Spectrometry) that are frequently used in chemistry, biochemistry and proteomics research.


OpSim - An open source chemical process simulator.

OpSim is an open source Chemical Engineering Process Simulator with a user friendly drag-and-drop graphical user interface (GUI) and an underlying high performance simulation engine.


ChemicalA - A small tool for chemists and chemistry amateurs.

A very simple program. For balancing chemical equations and for converting units (Temperature, Weight, Pressure, Volume, Radiation, etc).