Skip to main content
Update URL
Source Link

For those who want to convert a few SMILES strings to images, you can also use the CDK 1.5-based Depict utility from John May (www.simolecule.com/cdkdepict/, GitHub). It provides various options and outputs Scalable Vector Graphics (which can be easily converted into other formats).

For example, caffeine with title: https://cdkdepict-openchem.rhcloud.com/depict/bow/svg?smi=CN1C=NC2=C1C(=O)N(C(=O)N2C)C%20caffeine&abbr=on&suppressh=true&showtitle=true&zoom=1.3&annotate=nonehttps://www.simolecule.com/cdkdepict/depict/bow/svg?smi=CN1C%3DNC2%3DC1C(%3DO)N(C(%3DO)N2C)C%20caffeine&abbr=on&hdisp=bridgehead&showtitle=true&zoom=1.6&annotate=none

enter image description here2D caffeine structure representation converted from SMILES

Thus, with the basic web API you can create a script to convert all SMILES strings too, e.g. using the RCurl package. This StackOverflow post explains how you convert the SVG to other formats.

However, since you probably prefer a pure R-based solution, please do have a look at the rcdk package.

For those who want to convert a few SMILES strings to images, you can also use the CDK 1.5-based Depict utility from John May. It provides various options and outputs Scalable Vector Graphics (which can be easily converted into other formats).

For example, caffeine with title: https://cdkdepict-openchem.rhcloud.com/depict/bow/svg?smi=CN1C=NC2=C1C(=O)N(C(=O)N2C)C%20caffeine&abbr=on&suppressh=true&showtitle=true&zoom=1.3&annotate=none

enter image description here

Thus, with the basic web API you can create a script to convert all SMILES strings too, e.g. using the RCurl package. This StackOverflow post explains how you convert the SVG to other formats.

However, since you probably prefer a pure R-based solution, please do have a look at the rcdk package.

For those who want to convert a few SMILES strings to images, you can also use the CDK 1.5-based Depict utility from John May (www.simolecule.com/cdkdepict/, GitHub). It provides various options and outputs Scalable Vector Graphics (which can be easily converted into other formats).

For example, caffeine with title: https://www.simolecule.com/cdkdepict/depict/bow/svg?smi=CN1C%3DNC2%3DC1C(%3DO)N(C(%3DO)N2C)C%20caffeine&abbr=on&hdisp=bridgehead&showtitle=true&zoom=1.6&annotate=none

2D caffeine structure representation converted from SMILES

Thus, with the basic web API you can create a script to convert all SMILES strings too, e.g. using the RCurl package. This StackOverflow post explains how you convert the SVG to other formats.

However, since you probably prefer a pure R-based solution, please do have a look at the rcdk package.

replaced http://stackoverflow.com/ with https://stackoverflow.com/
Source Link

For those who want to convert a few SMILES strings to images, you can also use the CDK 1.5-based Depict utility from John May. It provides various options and outputs Scalable Vector Graphics (which can be easily converted into other formats).

For example, caffeine with title: https://cdkdepict-openchem.rhcloud.com/depict/bow/svg?smi=CN1C=NC2=C1C(=O)N(C(=O)N2C)C%20caffeine&abbr=on&suppressh=true&showtitle=true&zoom=1.3&annotate=none

enter image description here

Thus, with the basic web API you can create a script to convert all SMILES strings too, e.g. using the RCurl package. This StackOverflow postThis StackOverflow post explains how you convert the SVG to other formats.

However, since you probably prefer a pure R-based solution, please do have a look at the rcdk package.

For those who want to convert a few SMILES strings to images, you can also use the CDK 1.5-based Depict utility from John May. It provides various options and outputs Scalable Vector Graphics (which can be easily converted into other formats).

For example, caffeine with title: https://cdkdepict-openchem.rhcloud.com/depict/bow/svg?smi=CN1C=NC2=C1C(=O)N(C(=O)N2C)C%20caffeine&abbr=on&suppressh=true&showtitle=true&zoom=1.3&annotate=none

enter image description here

Thus, with the basic web API you can create a script to convert all SMILES strings too, e.g. using the RCurl package. This StackOverflow post explains how you convert the SVG to other formats.

However, since you probably prefer a pure R-based solution, please do have a look at the rcdk package.

For those who want to convert a few SMILES strings to images, you can also use the CDK 1.5-based Depict utility from John May. It provides various options and outputs Scalable Vector Graphics (which can be easily converted into other formats).

For example, caffeine with title: https://cdkdepict-openchem.rhcloud.com/depict/bow/svg?smi=CN1C=NC2=C1C(=O)N(C(=O)N2C)C%20caffeine&abbr=on&suppressh=true&showtitle=true&zoom=1.3&annotate=none

enter image description here

Thus, with the basic web API you can create a script to convert all SMILES strings too, e.g. using the RCurl package. This StackOverflow post explains how you convert the SVG to other formats.

However, since you probably prefer a pure R-based solution, please do have a look at the rcdk package.

Source Link

For those who want to convert a few SMILES strings to images, you can also use the CDK 1.5-based Depict utility from John May. It provides various options and outputs Scalable Vector Graphics (which can be easily converted into other formats).

For example, caffeine with title: https://cdkdepict-openchem.rhcloud.com/depict/bow/svg?smi=CN1C=NC2=C1C(=O)N(C(=O)N2C)C%20caffeine&abbr=on&suppressh=true&showtitle=true&zoom=1.3&annotate=none

enter image description here

Thus, with the basic web API you can create a script to convert all SMILES strings too, e.g. using the RCurl package. This StackOverflow post explains how you convert the SVG to other formats.

However, since you probably prefer a pure R-based solution, please do have a look at the rcdk package.