MN.CONVERT - Conversion of Chemical File Formats
CONVERT enables the seamless inter-conversion of file formats for chemical structure and reaction information.
Features & Functionality
| Features | Description |
|---|---|
| input file format | recognizes about 40 formats either by analyzing of the file's content or by using the file's extension (e.g. .mol, .smi, .sdf...), or the input format can also be specified |
| output file format | translates the input file into one out of 40 file formats |
| Smiles processing | generates canonical Smiles selectable Kekule or bond delocalisation formalism |
| structure parsing | can convert reaction file into multiple single structure file |
| speed and reliability | processes a data set of 100,100 small to medium-sized molecules in 768 sec on a 1.0 GHz workstation (8 ms/cpd, 100% conversion rate) |
User Interface
- Command line interface supporting batch mode
- Component for Accelrys Pipeline Pilot
System Requirements
- Microsoft Windows NT/2000/XP
- SUSE Linux (Release 8/9/10, Kernel 2.4/2.6 for x86, 32/64bit)
- RedHat Linux (Release 8/9/Enterprise, Kernel 2.4/2.6 for x86, 32bit)
- Sun SPARC, Solaris 2.9 or higher
- Silicon Graphics, IRIX 6.5
Supported File Formats
| File Format | Default Extension | Read | Write | Remark |
|---|---|---|---|---|
| 441 | 441 |  |
|
|
| Alchemy | alc | |
|
|
| Cactvs/Ascii | cac | |
|
|
| Cactvs/Scan | cbr | |
|
|
| Cactvs/Binary | bin | |
|
|
| CAR | car | |
|
|
| Cerius II | msi | |
|
|
| Charmm | crd | |
|
|
| ChemDraw | cdx | |
|
|
| ChemDraw XML | cdxml | |
|
|
| CIF | cif | |
|
|
| CML | xml |  |
|
|
| Compass | cpa | |
|
|
| Cosmo | cosmo | |
|
|
| CTX | ctx | |
|
|
| FIG | fig | |
|
|
| Gaussian Archives | garc | |
|
|
| Gaussian Cube | cube | |
|
|
| Gaussian Input | gin | |
|
|
| Hitlist | hit | |
|
|
| Hyperchem | hin | |
|
|
| Index | idx | |
|
|
| JCAMP | jcp | |
|
JCAMP-DX and JCAMP-CS |
| JME | jme | |
|
|
| M3D | m3d | |
|
|
| Maestro | mae | |
|
Format of MacroModel |
| Molconn-Z | molconnz | |
|
|
| MDL Isis SKC | skc | |
|
No 3D queries yet |
| MDL Molfile | mol | |
|
|
| MDL SDF | sdf | |
|
|
| MDL SDF V3000 | sdf3000 | |
|
|
| MDL TGF | tgf | |
|
|
| Molgen | gen | |
|
|
| Mopac Input | mop | |
|
writing requires existing Z-Matrix |
| Mopac Output | out | |
|
|
| NETCDF | netcdf | |
|
|
| PDB | pdb | |
|
|
| RDF | rdf | |
|
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| RXN | rxn | |
|
|
| SCF | scf | |
|
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| Sharc | sharc | |
|
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| Shel-X | shelx | |
|
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| SLN | sln | |
|
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| SMD 4 | smd | |
|
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| SMD 5 | smd5 | |
|
Not a complete impementation |
| SMARTS | sma | |
|
|
| SMILES | smi | |
|
|
| STF | stf | |
|
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| Sybyl | syb | |
|
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| Sybyl II | syb2 | |
|
|
| Thor Data Tree/Stigmata | tdt | |
|
|
| Vamp | vamp | |
|
|
| VRML | wrl | |
|
Input only with embedded structure |
| XBSA | bs | |
|
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| Xtelplot | xtel | |
|
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| XYZ | xyz | |
|
|
| XYZR | xyzr | |
|
Additional Info
Downloadable PDFs
Online Demonstration
CONVERT can be tested free of charge online.
Evaluation Version
A demo version is available on request free of charge. Please register yourself for our download area.