Tuesday, 17 April 2012

Painting molecules your way - Introducing the paint format

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If the range of depiction output formats (PNG, SVG and ASCII currently) provided by Open Babel is not enough for you, you can easily draw mo...
2 comments:
Tuesday, 10 April 2012

Depict a chemical structure...without graphics Part III

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Following on from earlier posts ( here and here ), I got to thinking again about molecular depiction using text. The solution I arrived at ...
3 comments:
Wednesday, 4 April 2012

Getting your double bonds in a twist - How to depict unspecified stereo

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I've just been adding depiction support for double bonds with unspecified stereo, and thinking about how this should be done: a squiggly...
Monday, 2 April 2012

Cheer up your LaTeX with SMILES support II

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In Part I , I showed how to embed PNGs, automatically generated from SMILES by obabel , into LaTeX documents. An alternative approach is to ...
5 comments:
Friday, 30 March 2012

Molecular eye candy for IPython

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IPython is an enhanced Python shell that does magic and is wonderful. Apart from me, everyone else uses it. You can install it with "e...
Thursday, 29 March 2012

Reduce, recycle and reuse bond closure symbols?

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Time for a new poll. I'd like to know what you think about reusing bond closure symbols in SMILES strings. Simply put, when writing SMIL...
7 comments:
Tuesday, 27 March 2012

Cheer up your LaTeX with SMILES support

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No-one likes an unhappy document preparation system, so let's add support for SMILES to LaTeX. LaTeX has already seen a lot of love from...
4 comments: