Help:Extension/MolFunctions
From Metabolomics.JP
| Extension Information | |
| Implementation | |
| Description | |
| Author(s) | K, Suwa |
| Version | 0.1 |
| MediaWiki | 1.11.1 |
| License | |
| Hooks used | |
| Token type | |
Contents |
Extension to obtain molecular formula, exact mass, and others from MOL-format files.
You need to prepare a MOL-format file with a trailer like the following.
S SKP 5 ID FL3FECGS0010 FORMULA C20H18O11 EXACTMASS 434.084911418 AVERAGEMASS 434.35032 SMILES C(O)C(C1O)(COC1Oc(c2O)cc(O3)c(C(=O)C=C3c(c4)cc(c(O)c4)O)c2O)O M END
Since the number of MOL-format files is large, create directories whose names are the upper 4 digits of the filenames.
For example, in the case of FL3FECGS0010, the location will be /path to mol directory/FL3F/FL3FECGS0010.mol.
The system assumes the location of the MOL directory as $_SERVER["DOCUMENT_ROOT"].
For this reason, the extension fails when called from outside of www, such as jobs by maintenance/runJobs.php.
In this case, assign the path of DocumentRoot in $spath (line 121).
Requirements
None
Download
| version | source | size |
| 0.1(September 11,2008) | MolFunctions.phps |
Installtion
- Download source and rename to MolFunctions.php.
- Put in extensions/ directory.
- Insert follow line to LocalSettings.php
require_once( "$IP/extensions/MolFunctions.php" ); $egMolPath = "path to mol directory from DocumentRoot";
If $egMolPath is nil, the extention stops.
