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XDrawChem 1.9.9
XDrawChem is a chemical drawing program. more>>
XDrawChem is a two-dimensional molecule drawing program for Unix operating systems. XDrawChem is similar in functionality to other molecule drawing programs such as ChemDraw (TM, CambridgeSoft).
It can read and write MDL Molfiles, and read ChemDraw text and binary files, to allow sharing between XDrawChem and other chemistry applications, and it can create images in popular formats like PNG and EPS. XDrawChem has been tested on Linux, SGI IRIX 6.5, Sun Solaris, Mac OS X, and Windows.
Main features:
- 100% compatible Windows 95/98/NT version
- Fixed length, fixed angle drawing.
- Automatic alignment of figures. Detects structures, text, and arrows and places them automatically.
- Can automatically draw rings and other structures - has all standard amino acids and nucleic acids in built-in library.
- Can retrieve structures from a network database based on CAS number, formula, or name.
- Can draw symbols such as partial charge, radicals, etc.
- Can read MDL Molfiles, CML [Chemical Markup Language, defined in J. Chem. Inf. Comput. Sci.39(1999), 928-942], ChemDraw(TM) binary format, ChemDraw(TM) XML text format.
- Can write MDL Molfiles, CML, ChemDraw(TM) XML text format.
- Can also read and write any format supported by the current release of OpenBabel.
- Can export pictures in PNG, Windows bitmap (*.bmp), Encapsulated PostScript (EPS), and Scalable Vector Graphics (SVG).
- Can generate 3-D structures with the help of the external program BUILD3D.
- Online help, including tool tips.
- 13C-NMR prediction, based on Bremser W, Mag. Res. Chem.23(4):271-275
- 1H-NMR prediction, based on additive rules and functional group lookup methods, described in Pretsch, Clerc, Seibl, Simon, "Tables of Spectral Data for Structure Determination of Organic Compounds", 2ed., 1989, Springer-Verlag
- Simple IR prediction.
- Simple pKa estimation.
- Octanol-water partition coefficient estimation.
- Reaction analysis: gas-phase enthalpy change estimate, 1H NMR and 13C NMR comparison.
- Integration with OpenBabel, allowing XDrawChem to read and write over 20 different chemical file formats.
<<lessIt can read and write MDL Molfiles, and read ChemDraw text and binary files, to allow sharing between XDrawChem and other chemistry applications, and it can create images in popular formats like PNG and EPS. XDrawChem has been tested on Linux, SGI IRIX 6.5, Sun Solaris, Mac OS X, and Windows.
Main features:
- 100% compatible Windows 95/98/NT version
- Fixed length, fixed angle drawing.
- Automatic alignment of figures. Detects structures, text, and arrows and places them automatically.
- Can automatically draw rings and other structures - has all standard amino acids and nucleic acids in built-in library.
- Can retrieve structures from a network database based on CAS number, formula, or name.
- Can draw symbols such as partial charge, radicals, etc.
- Can read MDL Molfiles, CML [Chemical Markup Language, defined in J. Chem. Inf. Comput. Sci.39(1999), 928-942], ChemDraw(TM) binary format, ChemDraw(TM) XML text format.
- Can write MDL Molfiles, CML, ChemDraw(TM) XML text format.
- Can also read and write any format supported by the current release of OpenBabel.
- Can export pictures in PNG, Windows bitmap (*.bmp), Encapsulated PostScript (EPS), and Scalable Vector Graphics (SVG).
- Can generate 3-D structures with the help of the external program BUILD3D.
- Online help, including tool tips.
- 13C-NMR prediction, based on Bremser W, Mag. Res. Chem.23(4):271-275
- 1H-NMR prediction, based on additive rules and functional group lookup methods, described in Pretsch, Clerc, Seibl, Simon, "Tables of Spectral Data for Structure Determination of Organic Compounds", 2ed., 1989, Springer-Verlag
- Simple IR prediction.
- Simple pKa estimation.
- Octanol-water partition coefficient estimation.
- Reaction analysis: gas-phase enthalpy change estimate, 1H NMR and 13C NMR comparison.
- Integration with OpenBabel, allowing XDrawChem to read and write over 20 different chemical file formats.
Download (0.85MB)
Added: 2005-12-01 License: GPL (GNU General Public License) Price:
1436 downloads
molsKetch Deuterium
molsKetch is a molecular drawing tool. more>>
molsKetch is a molecular drawing tool.
molsKetch is a program for drawing molecular structures, in the spirit of Chemsketch and xdrawchem, for all platforms supported by Qt 4. As for now it supports drawing a basic carbon skeleton, adding hetero atoms and charge and different types of bonds. The resulting structure can be exported to all formats supported by the OpenBabel library and can also be exported as SVG or bitmap. For a full overview of the features see below.
This application is the result of a project for school (as well as my first Qt application). The goal of the project was to design a proof-of-concept tool for drawing molecular structures quick and easily, without sacrificing the quality of the resulting images. There is still much room for improvement, but it should be quite useful already. So youre free to give it a try.
Main features:
- creating regular and consistent bonds easily with tools as a dynamic grid and magnetic atoms
- open, save and import in all formats supported by the OpenBabel(tm) library
- export to Scalable Vector Graphics (SVG) and a number of common used bitmap formats
- print and export your document to PDF
- realign atoms automatically
- intelligent addition/removal of hydrogen atoms
- real time information about the molecule, like charge and weight
- built-in library for quick access to regularly used molecules and functional groups
<<lessmolsKetch is a program for drawing molecular structures, in the spirit of Chemsketch and xdrawchem, for all platforms supported by Qt 4. As for now it supports drawing a basic carbon skeleton, adding hetero atoms and charge and different types of bonds. The resulting structure can be exported to all formats supported by the OpenBabel library and can also be exported as SVG or bitmap. For a full overview of the features see below.
This application is the result of a project for school (as well as my first Qt application). The goal of the project was to design a proof-of-concept tool for drawing molecular structures quick and easily, without sacrificing the quality of the resulting images. There is still much room for improvement, but it should be quite useful already. So youre free to give it a try.
Main features:
- creating regular and consistent bonds easily with tools as a dynamic grid and magnetic atoms
- open, save and import in all formats supported by the OpenBabel(tm) library
- export to Scalable Vector Graphics (SVG) and a number of common used bitmap formats
- print and export your document to PDF
- realign atoms automatically
- intelligent addition/removal of hydrogen atoms
- real time information about the molecule, like charge and weight
- built-in library for quick access to regularly used molecules and functional groups
Download (0.14MB)
Added: 2007-04-30 License: GPL (GNU General Public License) Price:
907 downloads
Vigyaan 1.0
Vigyaan is a Linux live CD for computational biology and chemistry. more>>
Vigyaan is an electronic workbench for bioinformatics, computational biology and computational chemistry.
It has been designed to meet the needs of both beginners and experts. VigyaanCD is a live Linux CD containing all the required software to boot the computer with ready to use modeling software. VigyaanCD v0.1 is based on KNOPPIX v3.3.
At present the following ready to use software comes on VigyaanCD: Artemis, Bioperl, BLAST (NCBI-tools), ClustalX, Cn3D, EMBOSS tools, Garlic, GROMACS, Ghemical, GNU R, Gnuplot, GIMP, ImageMagick, Jmol, MPQC, NJPlot, Open Babel, Octave, PSI3, PyMOL, Rasmol, Raster3D, SMILE, TINKER, XDrawChem, Xmgr and Xfig. GNU C/C++/Fortran compilers and additional Linux tools (such as ps2pdf) are also available.
VigyaanCD also provides tools required to compile and install other applications (from source). Therefore, making testing of Linux applications possible on computers with other OS.
Enhancements:
- This release is based on KNOPPIX 3.7.
- Most software packages have been updated and new applications added.
<<lessIt has been designed to meet the needs of both beginners and experts. VigyaanCD is a live Linux CD containing all the required software to boot the computer with ready to use modeling software. VigyaanCD v0.1 is based on KNOPPIX v3.3.
At present the following ready to use software comes on VigyaanCD: Artemis, Bioperl, BLAST (NCBI-tools), ClustalX, Cn3D, EMBOSS tools, Garlic, GROMACS, Ghemical, GNU R, Gnuplot, GIMP, ImageMagick, Jmol, MPQC, NJPlot, Open Babel, Octave, PSI3, PyMOL, Rasmol, Raster3D, SMILE, TINKER, XDrawChem, Xmgr and Xfig. GNU C/C++/Fortran compilers and additional Linux tools (such as ps2pdf) are also available.
VigyaanCD also provides tools required to compile and install other applications (from source). Therefore, making testing of Linux applications possible on computers with other OS.
Enhancements:
- This release is based on KNOPPIX 3.7.
- Most software packages have been updated and new applications added.
Download (638MB)
Added: 2005-09-07 License: Freely Distributable Price:
1509 downloads
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