Difference between revisions of "File formats/Export"
AngelHerraez (talk | contribs) (→MOL format) |
AngelHerraez (talk | contribs) (current export format and proposals) |
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=== MOL format === | === MOL format === | ||
| − | The top line is an example of Jmol output in each atom's line of a MOL file, while the bottom line is the specification by MDL/Symyx: | + | ==== Atom line ==== |
| + | The top line is an example of Jmol 12.1.26 output in each atom's line of a MOL file, while the bottom line is the specification by MDL/Symyx: | ||
3.6133866 2.2537918 -2.035789 C | 3.6133866 2.2537918 -2.035789 C | ||
xxxxx.xxxxyyyyy.yyyyzzzzz.zzzz aaaddcccssshhhbbbvvvHHHrrriiimmmnnneee | xxxxx.xxxxyyyyy.yyyyzzzzz.zzzz aaaddcccssshhhbbbvvvHHHrrriiimmmnnneee | ||
| − | Some software pieces are more forgiving than others in reading MOLfiles. | + | |
| + | d = mass difference (isotopes) | ||
| + | |||
| + | c = formal charge code | ||
| + | |||
| + | Some software pieces are more forgiving than others in reading MOLfiles. For example, [http://nisla05.niss.org/PowerMV/?q=PowerMV/ PowerMV] (a freeware viewer for SDF files; [http://dx.doi.org/10.1021/ci049847v DOI:10.1021/ci049847v]) fails to open files exported by Jmol. (SDF format is identical to MOL format, except that it supports more than one model, so one just needs to rename the file to have PowerMV try and open it.) | ||
Jmol export can hence be improved in producing this format: | Jmol export can hence be improved in producing this format: | ||
| − | * | + | * For atoms, shift the position of the coordinates so that the decimal point is at the right place. Reduce the number of decimals accordingly. |
| − | * | + | * For atoms, add the trailing zeros that represent extra, optional, data. |
| + | |||
| + | Proposed output (satisfies PowerMV input): | ||
| + | 3.6133866 2.2537918 -2.035789 C 0 0 | ||
| + | xxxxx.xxxxyyyyy.yyyyzzzzz.zzzz aaaddcccssshhhbbbvvvHHHrrriiimmmnnneee | ||
| + | All the extra zeros could be added for a better compliance, but that would increase the file size. | ||
| + | |||
| + | ==== Bond line ==== | ||
| + | The top line is an example of Jmol 12.1.26 output in each bond's line of a MOL file, while the bottom line is the specification by MDL/Symyx: | ||
| + | 1 2 1 | ||
| + | 111222tttsssxxxrrrccc | ||
| + | |||
| + | 1,2 = atoms bonded (atom numbers) | ||
| + | |||
| + | t = bond type | ||
| + | |||
| + | s = stereo type | ||
| + | |||
| + | x = not used; r,c = specific to MDL database query | ||
| + | |||
| + | Jmol export can also be improved in producing this format: | ||
| + | * For bonds, add the trailing zeros that represent extra, optional, data. | ||
| + | |||
| + | Proposed output (satisfies PowerMV input): | ||
| + | 111222tttsssxxxrrrccc | ||
| + | 1 2 1 0 | ||
| + | |||
| + | ==== End records ==== | ||
| + | Jmol export can also be improved: | ||
| + | * Add the end record "M END". | ||
| + | * Add the end record "$$$$" needed for SDF-format compliance. | ||
Revision as of 20:20, 16 December 2010
Contents
Exporting or saving molecular model files from Jmol
Although Jmol is basically a viewer, it has some limited capabilities to save files for the displayed molecular model (or a subset of it).
writecommand- Pop-up menu
save isosurfacecommand
MOL format
Atom line
The top line is an example of Jmol 12.1.26 output in each atom's line of a MOL file, while the bottom line is the specification by MDL/Symyx:
3.6133866 2.2537918 -2.035789 C xxxxx.xxxxyyyyy.yyyyzzzzz.zzzz aaaddcccssshhhbbbvvvHHHrrriiimmmnnneee
d = mass difference (isotopes)
c = formal charge code
Some software pieces are more forgiving than others in reading MOLfiles. For example, PowerMV (a freeware viewer for SDF files; DOI:10.1021/ci049847v) fails to open files exported by Jmol. (SDF format is identical to MOL format, except that it supports more than one model, so one just needs to rename the file to have PowerMV try and open it.)
Jmol export can hence be improved in producing this format:
- For atoms, shift the position of the coordinates so that the decimal point is at the right place. Reduce the number of decimals accordingly.
- For atoms, add the trailing zeros that represent extra, optional, data.
Proposed output (satisfies PowerMV input):
3.6133866 2.2537918 -2.035789 C 0 0 xxxxx.xxxxyyyyy.yyyyzzzzz.zzzz aaaddcccssshhhbbbvvvHHHrrriiimmmnnneee
All the extra zeros could be added for a better compliance, but that would increase the file size.
Bond line
The top line is an example of Jmol 12.1.26 output in each bond's line of a MOL file, while the bottom line is the specification by MDL/Symyx:
1 2 1 111222tttsssxxxrrrccc
1,2 = atoms bonded (atom numbers)
t = bond type
s = stereo type
x = not used; r,c = specific to MDL database query
Jmol export can also be improved in producing this format:
- For bonds, add the trailing zeros that represent extra, optional, data.
Proposed output (satisfies PowerMV input):
111222tttsssxxxrrrccc 1 2 1 0
End records
Jmol export can also be improved:
- Add the end record "M END".
- Add the end record "$$$$" needed for SDF-format compliance.
