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| Rev | Author | Line No. | Line |
|---|---|---|---|
| 7864 | bpr | 1 | |
| 2 | !if $wims_read_parm=$empty |
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| 3 | !exit |
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| 4 | !endif |
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| 5 | |||
| 6 | !goto $wims_read_parm |
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| 7 | |||
| 8 | :data |
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| 9 | Each line contains a SMILES code and the file name without extension, |
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| 10 | (alphanumerical, no space, no accent). |
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| 11 | For example |
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| 12 | <pre> |
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| 13 | CCO,ethanol |
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| 14 | CO,methanol |
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| 15 | CCCO,toto |
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| 16 | </pre> |
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| 17 | Go to |
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| 18 | <a target="wims_external" href="http://opensmiles.org">opensmiles.org |
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| 19 | </a> to find the SMILES code syntax. |
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| 20 | |||
| 21 | !exit |
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| 22 | :option_svg |
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| 23 | <pre> |
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| 24 | u no element-specific atom coloring |
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| 25 | Use this option to produce a black and white diagram |
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| 26 | U do not use internally-specified color |
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| 27 | e.g. atom color read from cml or generated by internal code |
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| 28 | b black background |
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| 29 | The default is white. The atom colors work with both. |
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| 30 | C do not draw terminal C (and attached H) explicitly |
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| 31 | The default is to draw all hetero atoms and terminal C explicitly, |
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| 32 | together with their attched hydrogens. |
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| 33 | a draw all carbon atoms |
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| 34 | So propane would display as H3C-CH2-CH3 |
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| 35 | d do not display molecule name |
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| 36 | |||
| 37 | </pre> |
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| 38 | !exit |
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| 39 | :option_dim |
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| 40 | Specify whether you want 3D coordinates (x,y,z) to be created or just 2D coordinates (x,y). |
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| 41 | !exit |
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| 42 | |||
| 43 | :save |
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| 44 | If you check this box, specify a module in the list, output files will be stored directly |
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| 45 | in the <span class="tt fname">data</span> directory of this module. |
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| 46 | Afterwards, you will be able to use them into exercises. |
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| 47 | Prepared models are under construction. |
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| 48 | There is no control on the filename (if a file with an identical name already exists, it will replaced without warning). |
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| 49 | !exit |