Difference between revisions of "Software tools for chemistry"
(→Free software) |
|||
| (11 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
| − | There are many software that are helpful for the amateur chemist, some professional, others more accessible. | + | There are many '''software''' that are helpful for the amateur chemist, some professional, others more accessible. |
==Software written by Sciencemadness users== | ==Software written by Sciencemadness users== | ||
| + | === ChemistryInlineFormula === | ||
| + | Written by SM user Diachrynic, it rewrites chemical equations in RegEx and Unicode. An old version can be downloaded from [http://www.mediafire.com/file/aesa60r6c2w4e41/ChemistryInlineFormula.exe Mediafire] or from the [http://www.sciencemadness.org/talk/viewthread.php?tid=64755&page=2#pid493307 forum]. A new version can be found [http://www.mediafire.com/file/tjmipxdpr77bal7/ChemInlineF.exe here]. | ||
| + | |||
| + | === ChemShelf === | ||
| + | Written by SM user Baphomet, it's supposed to be an electronic [[lab inventory]]. Two versions, [http://www.sciencemadness.org/talk/viewthread.php?tid=11235#pid146383 1.0.0.0] and [http://www.sciencemadness.org/talk/viewthread.php?tid=11235#pid146439 1.1.0.0] were released. However, it tends to display errors when used. The software hasn't been updated or fixed by its creator, who hasn't been online since 2011. | ||
| + | |||
=== SciOSA === | === SciOSA === | ||
| − | SciOSA is a multipurpose scientific assistant program, with a built in scripting language, complex math functions, and more importantly, chemistry (and | + | SciOSA is a multipurpose scientific assistant program, with a built in scripting language, complex math functions, and more importantly, chemistry (and astronomy) functions, most based on the Open Babel Library. It allows for the generation of 3D coordinates of a molecule from [[SMILES]] code, the calculation of Phenol centers from carbon coordinates, the calculation of centers of gravity of molecules, and science-based note-taking. Made by Peppertree Labs, which is headed by The Volatile Chemist. It can be obtained from Peppertree Lab's website: http://ptp.x10.mx/SciOSA.htm It is no longer updated, but assistance will be given for its application. |
==Free software== | ==Free software== | ||
===Avogadro=== | ===Avogadro=== | ||
| − | Avogadro is a molecular editor, designed for cross-platform use in computational chemistry. | + | [http://avogadro.cc/wiki/Main_Page Avogadro] is a molecular editor, designed for cross-platform use in computational chemistry. |
| + | |||
| + | ===BKChem=== | ||
| + | BKChem is a free chemical drawing program. It was conceived and written by Beda Kosata and was maintained by Reinis Danne until 2010. BKChem is written in Python. Last version was 13.0. | ||
| + | |||
| + | Can be downloaded [http://bkchem.zirael.org/ from their website] for MacOS and Linux, but there is also [https://bkchem.en.uptodown.com/windows a Windows version]. | ||
===CAMEO software suite=== | ===CAMEO software suite=== | ||
| Line 15: | Line 26: | ||
ALOHA is useful for projecting the effects of chemical accidents, and allows the display of its effects in Google Earth. | ALOHA is useful for projecting the effects of chemical accidents, and allows the display of its effects in Google Earth. | ||
| + | |||
| + | You can download it [https://www.epa.gov/cameo/cameo-software here]. | ||
| + | |||
| + | ===Convert=== | ||
| + | Created by Joshua F. Madison (Josh Madison), this is a very easy and simple to use mathematical converter. It allows conversion of 22 units from mathematics, physics and chemistry, useful for quick calculus. | ||
| + | |||
| + | It can be download for free [https://joshmadison.com/convert-for-windows/ here]. | ||
===Chemsketch=== | ===Chemsketch=== | ||
| − | Chemsketch is a software that allows the drawing of chemical structures, such as inorganic, organic, organometallic, polymers, etc. | + | [http://www.acdlabs.com/resources/freeware/chemsketch/ Chemsketch] is a software that allows the drawing of chemical structures, such as inorganic, organic, organometallic, polymers, etc. |
| − | ===Jmol=== | + | ===[[Jmol]]=== |
| − | Jmol is a free open-source Java viewer for chemical structures in 3D, and does not require 3D acceleration plugins. Jmol returns a 3D representation of a molecule that may be used as a teaching tool, or for research e.g. in chemistry and biochemistry. It is compatible with Windows, Mac OS X, Linux and Unix systems. | + | [http://jmol.sourceforge.net/ Jmol] is a free open-source Java viewer for chemical structures in 3D, and does not require 3D acceleration plugins. Jmol returns a 3D representation of a molecule that may be used as a teaching tool, or for research e.g. in chemistry and biochemistry. It is compatible with Windows, Mac OS X, Linux and Unix systems. |
===MarvinBeans=== | ===MarvinBeans=== | ||
Chemical structures. Requires registration to download, though BugMeNot has working accounts. | Chemical structures. Requires registration to download, though BugMeNot has working accounts. | ||
| + | |||
| + | Download link: https://www.chemaxon.com/download/marvin-suite/ | ||
===Open Babel GUI=== | ===Open Babel GUI=== | ||
| − | Open Babel GUI is a program used to convert files using the Open Babel libraries. It can be gotten from the Open Babel website. | + | [https://openbabel.org/docs/dev/GUI/GUI.html Open Babel GUI] is a program used to convert files using the Open Babel libraries. It can be gotten from the Open Babel website. |
===XDrawChem=== | ===XDrawChem=== | ||
XDrawChem is a free software program used for drawing chemical structural formulas, available for Mac OS and Unix. In Windows this program is called '''WinDrawChem'''. | XDrawChem is a free software program used for drawing chemical structural formulas, available for Mac OS and Unix. In Windows this program is called '''WinDrawChem'''. | ||
| + | |||
| + | It can be downloaded from [http://xdrawchem.sourceforge.net/ here]. | ||
===Yenka=== | ===Yenka=== | ||
| − | Yenka is a suite of educational software products that allows students to simulate many scientific experiments, create mathematical models, physics experiments, design electronic circuits, inorganic chemical reactions, electrochemistry, etc. | + | [http://www.yenka.com/ Yenka] is a suite of educational software products that allows students to simulate many scientific experiments, create mathematical models, physics experiments, design electronic circuits, inorganic chemical reactions, electrochemistry, etc. |
==Proprietary software== | ==Proprietary software== | ||
| Line 40: | Line 62: | ||
====ChemBio 3D==== | ====ChemBio 3D==== | ||
| − | ChemBio 3D is a CambridgeSoft molecular editor, part of the ChemOffice suite of programs. | + | ChemBio 3D is a CambridgeSoft molecular editor, part of the ChemOffice suite of programs. Its capablities are similar to Chem3D Pro. |
====ChemDraw==== | ====ChemDraw==== | ||
| Line 53: | Line 75: | ||
=== Open Babel === | === Open Babel === | ||
Open Babel (Not the Open Babel GUI) is a highly sophisticated library allowing for [[spectrophore]] calculation for molecules, chiral center locating, modeling of molecules, fingerprinting of molecules and conversion of chemical data files. It is compatible with most mainstream languages. For assistance using it, contact The Volatile Chemist, or the programmer of Open Babel. | Open Babel (Not the Open Babel GUI) is a highly sophisticated library allowing for [[spectrophore]] calculation for molecules, chiral center locating, modeling of molecules, fingerprinting of molecules and conversion of chemical data files. It is compatible with most mainstream languages. For assistance using it, contact The Volatile Chemist, or the programmer of Open Babel. | ||
| + | |||
| + | ==Application software== | ||
| + | ===[https://itunes.apple.com/us/app/chemcalc-chemistry-calculator/id1355462540?mt=8&ign-mpt=uo%3D4 ChemCalc: Chemistry Calculator]=== | ||
| + | Currently only available for iOS devices, this app allows you to calculate molar mass, balances reactions, does stoichiometry, and more. | ||
| + | |||
| + | ===[https://play.google.com/store/apps/details?id=com.lahodiuk.inorganicchemistryreactions&hl=en Chemical Reactions]=== | ||
| + | Displays general reactions and products for some compounds. Quite incomplete, though still useful for general reactions. | ||
| + | |||
| + | ===[https://play.google.com/store/apps/details?id=com.map.michael.chemistry&hl=en Chemistry Calculator]=== | ||
| + | Available for Android, it features simple properties of various compounds, such as formula, molar mass, mass and mole percent, solubility in water and general info of elements. | ||
| + | |||
| + | ===[https://play.google.com/store/apps/details?id=com.turvy.pocketchemistry Chemistry Toolbox]=== | ||
| + | Displays general information about periodic table, compound properties, solubility chart, NMR basics, organic compounds structure names, etc. Unfortunately, the full app features are only available in the [https://play.google.com/store/apps/details?id=com.turvy.pocketchemistry_pro pro] version. | ||
| + | |||
| + | ===[https://play.google.com/store/apps/details?id=com.turvy.organicreaction Organic Reactions]=== | ||
| + | A useful app which shows the general synthesis of various classes of organic compounds, as well as a glossary of abbreviations for organic compounds. The access all of its features, you will need to purchase the full version. | ||
| + | |||
| + | ===[https://play.google.com/store/apps/details?id=mendeleev.redlime&hl=en Periodic Table 2018]=== | ||
| + | Contains general properties for all chemical elements, though the element images aren't all accurate. | ||
==References== | ==References== | ||
<references/> | <references/> | ||
===Relevant Sciencemadness threads=== | ===Relevant Sciencemadness threads=== | ||
| + | *[http://www.sciencemadness.org/talk/viewthread.php?tid=269 some little programs] | ||
| + | *[http://www.sciencemadness.org/talk/viewthread.php?tid=25922 Apple (iPad/iPhone) apps.] | ||
| + | *[http://www.sciencemadness.org/talk/viewthread.php?tid=129529 Free chemistry related software - easier than using Wiki!] | ||
| + | [[Category:Chemistry]] | ||
[[Category:Resources for amateur chemists]] | [[Category:Resources for amateur chemists]] | ||
| + | [[Category:Lists]] | ||
Latest revision as of 12:06, 9 January 2022
There are many software that are helpful for the amateur chemist, some professional, others more accessible.
Contents
Software written by Sciencemadness users
ChemistryInlineFormula
Written by SM user Diachrynic, it rewrites chemical equations in RegEx and Unicode. An old version can be downloaded from Mediafire or from the forum. A new version can be found here.
ChemShelf
Written by SM user Baphomet, it's supposed to be an electronic lab inventory. Two versions, 1.0.0.0 and 1.1.0.0 were released. However, it tends to display errors when used. The software hasn't been updated or fixed by its creator, who hasn't been online since 2011.
SciOSA
SciOSA is a multipurpose scientific assistant program, with a built in scripting language, complex math functions, and more importantly, chemistry (and astronomy) functions, most based on the Open Babel Library. It allows for the generation of 3D coordinates of a molecule from SMILES code, the calculation of Phenol centers from carbon coordinates, the calculation of centers of gravity of molecules, and science-based note-taking. Made by Peppertree Labs, which is headed by The Volatile Chemist. It can be obtained from Peppertree Lab's website: http://ptp.x10.mx/SciOSA.htm It is no longer updated, but assistance will be given for its application.
Free software
Avogadro
Avogadro is a molecular editor, designed for cross-platform use in computational chemistry.
BKChem
BKChem is a free chemical drawing program. It was conceived and written by Beda Kosata and was maintained by Reinis Danne until 2010. BKChem is written in Python. Last version was 13.0.
Can be downloaded from their website for MacOS and Linux, but there is also a Windows version.
CAMEO software suite
The CAMEO software suite is a system of software applications, used to project, plan for and respond to chemical emergencies, such as chemical spills, BLEVE, etc.
The CAMEO Chemicals can be used to search for datasheets for various chemicals.
ALOHA is useful for projecting the effects of chemical accidents, and allows the display of its effects in Google Earth.
You can download it here.
Convert
Created by Joshua F. Madison (Josh Madison), this is a very easy and simple to use mathematical converter. It allows conversion of 22 units from mathematics, physics and chemistry, useful for quick calculus.
It can be download for free here.
Chemsketch
Chemsketch is a software that allows the drawing of chemical structures, such as inorganic, organic, organometallic, polymers, etc.
Jmol
Jmol is a free open-source Java viewer for chemical structures in 3D, and does not require 3D acceleration plugins. Jmol returns a 3D representation of a molecule that may be used as a teaching tool, or for research e.g. in chemistry and biochemistry. It is compatible with Windows, Mac OS X, Linux and Unix systems.
MarvinBeans
Chemical structures. Requires registration to download, though BugMeNot has working accounts.
Download link: https://www.chemaxon.com/download/marvin-suite/
Open Babel GUI
Open Babel GUI is a program used to convert files using the Open Babel libraries. It can be gotten from the Open Babel website.
XDrawChem
XDrawChem is a free software program used for drawing chemical structural formulas, available for Mac OS and Unix. In Windows this program is called WinDrawChem.
It can be downloaded from here.
Yenka
Yenka is a suite of educational software products that allows students to simulate many scientific experiments, create mathematical models, physics experiments, design electronic circuits, inorganic chemical reactions, electrochemistry, etc.
Proprietary software
ChemOffice
Chem3D Pro
Chem 3D Pro is a CambridgeSoft (now part of PerkinElmer) desktop modelling soft. It is part of the ChemOffice suite of programs. It allows drawing of chemical structures, 3D structure visualization, presents molecular properties, such as molecular mass, name.
ChemBio 3D
ChemBio 3D is a CambridgeSoft molecular editor, part of the ChemOffice suite of programs. Its capablities are similar to Chem3D Pro.
ChemDraw
Chemdraw is a molecular editor, useful for creating chemical structures, NMR spectrum simulation, etc.
SolidEdge
SolidEdge is a CAD solid modeling software, useful for creating 3D structures, such as objects, machines, chemical installations. It is capable of modelling the flow of various fluids through the said installation.
Libraries
Libraries are pieces of code, usually open-source, that allow for advanced functionality within a programming language. Chemistry related libraries usually assist with chemical analysis and plotting of molecules graphically.
Open Babel
Open Babel (Not the Open Babel GUI) is a highly sophisticated library allowing for spectrophore calculation for molecules, chiral center locating, modeling of molecules, fingerprinting of molecules and conversion of chemical data files. It is compatible with most mainstream languages. For assistance using it, contact The Volatile Chemist, or the programmer of Open Babel.
Application software
ChemCalc: Chemistry Calculator
Currently only available for iOS devices, this app allows you to calculate molar mass, balances reactions, does stoichiometry, and more.
Chemical Reactions
Displays general reactions and products for some compounds. Quite incomplete, though still useful for general reactions.
Chemistry Calculator
Available for Android, it features simple properties of various compounds, such as formula, molar mass, mass and mole percent, solubility in water and general info of elements.
Chemistry Toolbox
Displays general information about periodic table, compound properties, solubility chart, NMR basics, organic compounds structure names, etc. Unfortunately, the full app features are only available in the pro version.
Organic Reactions
A useful app which shows the general synthesis of various classes of organic compounds, as well as a glossary of abbreviations for organic compounds. The access all of its features, you will need to purchase the full version.
Periodic Table 2018
Contains general properties for all chemical elements, though the element images aren't all accurate.
