XDrawChem: Difference between revisions
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{{Short description|Software for chemical structure drawing}} |
{{Short description|Software for chemical structure drawing}} |
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{{notability|Products|date=November 2012}} |
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{{Infobox software |
{{Infobox software |
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| name = XDrawChem |
| name = XDrawChem |
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'''XDrawChem''' is a [[free software]] program for drawing chemical [[structural formula]]s, available for [[Unix]] and [[macOS]]. |
'''XDrawChem''' is a [[free software]] program for drawing chemical [[structural formula]]s, available for [[Unix]] and [[macOS]]. It is distributed under the [[GNU GPL]]. In [[Microsoft Windows]] this program is called WinDrawChem.<ref>{{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}}</ref> |
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== Major features == |
== Major features == |
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* Support for [[ChemDraw]] files <ref>{{Cite book |last=Nguyen |first=Binh |url=https://books.google.com/books?id=vdZWBQAAQBAJ&dq=xdrawchem&pg=PA1685 |title=Linux Dictionary |publisher=Binh Nguyen |language=en |page=1685}}</ref> |
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* Fixed length and fixed angle drawing |
* Fixed length and fixed angle drawing |
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* Automatic alignment of figures |
* Automatic alignment of figures |
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* Retrieval of information on a molecule based on a drawing |
* Retrieval of information on a molecule based on a drawing |
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* Symbols such as [[partial charge]] and [[Radical (chemistry)|radical]]s |
* Symbols such as [[partial charge]] and [[Radical (chemistry)|radical]]s |
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* Reading MDL Molfiles, CML ([[Chemical Markup Language]]), [[ChemDraw]] binary format, ChemDraw XML text format |
* Reading MDL Molfiles, CML ([[Chemical Markup Language]]), [[ChemDraw]] binary format, ChemDraw XML text format<ref>{{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}}</ref> |
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* Writing MDL Molfiles, CML, [[ChemDraw]] XML text format |
* Writing MDL Molfiles, CML, [[ChemDraw]] XML text format |
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* Integration with [[OpenBabel]], allowing XDrawChem to read and write over 20 different [[chemical file format]]s. |
* Integration with [[OpenBabel]], allowing XDrawChem to read and write over 20 different [[chemical file format]]s. |
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* Image export in [[Portable Network Graphics]] (PNG), Windows bitmap, [[Encapsulated PostScript]] (EPS), and [[Scalable Vector Graphics]] (SVG) |
* Image export in [[Portable Network Graphics]] (PNG), Windows bitmap, [[Encapsulated PostScript]] (EPS), and [[Scalable Vector Graphics]] (SVG) |
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* 3D structure generation with the help of the external program BUILD3D |
* 3D structure generation with the help of the external program BUILD3D |
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* Simple spectra predictions, including <sup>13</sup>C-NMR, <sup>1</sup>H-NMR (based on additive rules and functional group lookup methods), and IR |
* Simple spectra predictions, including <sup>13</sup>C-NMR, <sup>1</sup>H-NMR (based on additive rules and functional group lookup methods), and IR<ref>{{cite journal |last1=Winkler |first1=David |title=Free software for chemistry |journal=Chemistry in Australia |date=2017-09-01 |pages=24-27 |doi=10.3316/informit.146690140751271}}</ref> |
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* Simple property estimation, including p''K''<sub>a</sub>, [[octanol-water partition coefficient]], and gas-phase [[enthalpy]] change. |
* Simple property estimation, including p''K''<sub>a</sub>, [[octanol-water partition coefficient]], and gas-phase [[enthalpy]] change. |
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==See also== |
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* [[ChemDraw]] – popular, proprietary chemical editor |
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==References== |
==References== |
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Revision as of 19:22, 18 June 2024
 XDrawChem 1.9.9 | |
| Stable release | 1.10.2
/ January 9, 2017 |
|---|---|
| Repository | github |
| Written in | C++ |
| Operating system | UNIX and X Window (Linux, SGI IRIX, Sun Solaris, others...) or macOS |
| Type | Molecular editor |
| License | GNU 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
- Support for ChemDraw files [2]
- 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[3]
- 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[4]
- Simple property estimation, including pKa, octanol-water partition coefficient, and gas-phase enthalpy change.
References
- ^ 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.
- ^ Nguyen, Binh. Linux Dictionary. Binh Nguyen. p. 1685.
- ^ "Review of bioinformatic tools used in Computer Aided Drug Design (CADD)". World Journal of Advanced Research and Reviews. 14 (2): 453–465. 30 May 2022. doi:10.30574/wjarr.2022.14.2.0394.
- ^ Winkler, David (2017-09-01). "Free software for chemistry". Chemistry in Australia: 24–27. doi:10.3316/informit.146690140751271.