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A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

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aimat-lab/smilesDrawer

 
 

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SMILES to image

Use generate-images.sh to generate data. You need to install node.js to run this tool.

Install dependencies using

npm i
Parameter Description
--from-csv-file Path to a CSV file. It can have one column only.
--from-csv-column Specifies which column of CSV to read. Set to 0 for CVS with only one column.
--output-directory Output directory.
--size Value specifying by how much the generated image should be resized.
--fonts Fonts to use. Can be any font supported by Chromium.
--font-weights Fonts weights to use.
--concurrency How many headless browsers to start.
--min-smiles-length Lower bound for SMILES strings.
--max-smiles-length Upper bound for SMILES strings.
--amount How many SMILES to read.
--batch-size How many images to generate in parallel.
--output-labels Whether to output labels.
--output-svg Debug option. Whether to output raw SVG files.
--output-flat Debug option. Whether to output all files into the same directory.
--clean Debug option. Whether to clean the target directory.

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A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

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