XDrawChem

Stable release
1.10.2 / January 9, 2017 (2017-01-09)
Repositorygithub.com/bryanherger/xdrawchem
Written inC++
Operating systemUNIX and X Window (Linux, SGI IRIX, Sun Solaris, others...) or macOS
TypeMolecular editor
LicenseGNU GPL

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.[1]

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[2]
  • 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[3]
  • Simple property estimation, including pKa, octanol-water partition coefficient, and gas-phase enthalpy change.

References

  1. ↑ Gupta, Monika (2023). "Ict Tools for Teaching and Research in Chemistry". International Research Journal of Modernization in Engineering Technology and Science. 5 (1). doi:10.56726/IRJMETS32852.
  2. ↑ Namitha k n; v Velmurugan (30 May 2022). "Review of bioinformatic tools used in Computer Aided Drug Design (CADD)". World Journal of Advanced Research and Reviews. 14 (2): 453–465. doi:10.30574/wjarr.2022.14.2.0394.
  3. ↑ Winkler, David (2017-09-01). "Free software for chemistry". Chemistry in Australia: 24–27.
This article is issued from Wikipedia. The text is licensed under Creative Commons - Attribution - Sharealike. Additional terms may apply for the media files.