XDrawChem
{{Short description|Software for chemical structure drawing}}
{{Infobox software
| name = XDrawChem
| title =
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| screenshot = 300px
| caption = XDrawChem 1.9.9
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| latest release version = 1.10.2
| latest release date = {{Start date and age|2017|01|09}}
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| programming language = C++
| operating system = UNIX and X Window (Linux, SGI IRIX, Sun Solaris, others...) or macOS
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| genre = Molecular editor
| license = GNU GPL
| website =
| repo = {{URL|github.com/bryanherger/xdrawchem}}
}}
XDrawChem is a free software program for drawing chemical structural formulas, available for Unix and macOS. It is distributed under the GNU GPL. In Microsoft Windows this program is called WinDrawChem.{{cite journal |last1=Gupta |first1=Monika |title=Ict Tools for Teaching and Research in Chemistry |journal=International Research Journal of Modernization in Engineering Technology and Science |date=2023 |volume=5 |issue=1 |doi=10.56726/IRJMETS32852}}
Major features
- Fixed length and fixed angle drawing
- Automatic alignment of figures
- Detection of structures, text, and arrows, and their automatic placement
- Can automatically draw rings and other structures - has all standard amino acids and nucleic acids in a built-in library
- Retrieval of structures from a network database based on CAS number, formula, or name
- Retrieval of information on a molecule based on a drawing
- Symbols such as partial charge and radicals
- Reading MDL Molfiles, CML (Chemical Markup Language), ChemDraw binary format, ChemDraw XML text format{{cite journal |title=Review of bioinformatic tools used in Computer Aided Drug Design (CADD) |journal=World Journal of Advanced Research and Reviews |date=30 May 2022 |volume=14 |issue=2 |pages=453–465 |doi=10.30574/wjarr.2022.14.2.0394|doi-access=free |last1=Namitha k n |last2=v Velmurugan }}
- Writing MDL Molfiles, CML, ChemDraw XML text format
- Integration with OpenBabel, allowing XDrawChem to read and write over 20 different chemical file formats.
- Image export in Portable Network Graphics (PNG), Windows bitmap, Encapsulated PostScript (EPS), and Scalable Vector Graphics (SVG)
- 3D structure generation with the help of the external program BUILD3D
- Simple spectra predictions, including 13C-NMR, 1H-NMR (based on additive rules and functional group lookup methods), and IR{{cite journal |last1=Winkler |first1=David |title=Free software for chemistry |journal=Chemistry in Australia |date=2017-09-01 |pages=24–27 |url=https://search.informit.org/doi/10.3316/informit.146690140751271 }}
- Simple property estimation, including pKa, octanol-water partition coefficient, and gas-phase enthalpy change.
References
{{Reflist}}
External links
- [http://xdrawchem.sourceforge.net/ XDrawChem] at SourceForge
Category:Free science software
Category:Free software programmed in C++
Category:Free software programmed in Fortran
Category:Science software that uses Qt
Category:Chemistry software for Linux
{{Chemistry software}}