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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
Open Babel 2.0.2 / 2.1.1
Open Babel is a cross-platform chemistry program and library designed to convert file formats. more>>
Open Babel project is designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling and computational chemistry.
Main features:
- A huge variety of common chemical file formats, including SDF/MOL, Mol2, PDB, SMILES, XYZ, CML... (details)
- Recognition of file type based on filename extension
- Chemical MIME support
- SMARTS matcher
- Flexible atom typer
- Flexible bond typer for perception of multiple bonds from atomic coordinates
- Gasteiger partial charge calculation
- Hydrogen addition and deletion
- Isotope support, calculation of average and exact masses
- Automatic feature perception (rings, bonds, hybridization, aromaticity)
- Multiple conformer storage within molecules
- Command line conversion for multiple molecules in one file
- Command line interface
- Bitvector class
- Vector and matrix transformations
- Molecular test suite
- Open-source/Free Software under the GNU General Public License
- Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast...)
Version restrictions:
- Generate coordinates for SMILES strings. (Meaning all coordinates will be zero when converting from a SMILES string.)
- Handle 2D->3D conversion (or vice versa).
- Handle a variety of important file formats.
Whats New in 2.1.1 Development Release:
- Improved scripting support, including dictionary-support for OBGenericData in pybel, casting from OBUnitCell, etc. Improved access to OBRings from OBMol.GetSSSR().
- Added support for descriptors (e.g., PSA, logP) from scripting interfaces.
- Added support for reading all PDB records (beyond current atom and bond connections). Records not handled directly by Open Babel are added as key/value pairs through OBPairData.
- Added a new configure flag --with-pkglibdir to allow Linux package distributors to define version-specific directories for file format plugins.
- Fixed a bug which would not output chirality information for canonical SMILES with 3D files.
- Fixed problems with new line-ending code. Now correctly reads DOS and old Mac OS files with non-UNIX line endings.
- Correctly rejects SMILES with incorrect ring closures. Thanks to Craig James for the report.
- Fixed a crash when output to canonical SMILES.
- Fixed a crash when converting from SMILES to InChI.
- Fixed a crash when reading some PDB files on Windows.
- Fixed a crash when reading invalid MDL/SDF files.
- Fixed a bug which made it impossible to read some GAMESS files.
- Fixed a problem when reading ChemDraw CDX files on Mac OS X.
- A large number of additional fixes, including some rare crashes.
<<lessMain features:
- A huge variety of common chemical file formats, including SDF/MOL, Mol2, PDB, SMILES, XYZ, CML... (details)
- Recognition of file type based on filename extension
- Chemical MIME support
- SMARTS matcher
- Flexible atom typer
- Flexible bond typer for perception of multiple bonds from atomic coordinates
- Gasteiger partial charge calculation
- Hydrogen addition and deletion
- Isotope support, calculation of average and exact masses
- Automatic feature perception (rings, bonds, hybridization, aromaticity)
- Multiple conformer storage within molecules
- Command line conversion for multiple molecules in one file
- Command line interface
- Bitvector class
- Vector and matrix transformations
- Molecular test suite
- Open-source/Free Software under the GNU General Public License
- Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast...)
Version restrictions:
- Generate coordinates for SMILES strings. (Meaning all coordinates will be zero when converting from a SMILES string.)
- Handle 2D->3D conversion (or vice versa).
- Handle a variety of important file formats.
Whats New in 2.1.1 Development Release:
- Improved scripting support, including dictionary-support for OBGenericData in pybel, casting from OBUnitCell, etc. Improved access to OBRings from OBMol.GetSSSR().
- Added support for descriptors (e.g., PSA, logP) from scripting interfaces.
- Added support for reading all PDB records (beyond current atom and bond connections). Records not handled directly by Open Babel are added as key/value pairs through OBPairData.
- Added a new configure flag --with-pkglibdir to allow Linux package distributors to define version-specific directories for file format plugins.
- Fixed a bug which would not output chirality information for canonical SMILES with 3D files.
- Fixed problems with new line-ending code. Now correctly reads DOS and old Mac OS files with non-UNIX line endings.
- Correctly rejects SMILES with incorrect ring closures. Thanks to Craig James for the report.
- Fixed a crash when output to canonical SMILES.
- Fixed a crash when converting from SMILES to InChI.
- Fixed a crash when reading some PDB files on Windows.
- Fixed a crash when reading invalid MDL/SDF files.
- Fixed a bug which made it impossible to read some GAMESS files.
- Fixed a problem when reading ChemDraw CDX files on Mac OS X.
- A large number of additional fixes, including some rare crashes.
Download (2.3MB)
Added: 2007-07-08 License: GPL (GNU General Public License) Price:
527 downloads
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