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Algorithms, data structures, and utilities for processing chemical information

Most recent posts

Just a quick post to say CDK Depict is now using HTTPS https://simolecule.com/cdkdepict/depict.html. The main reason for this was Blogger stopped allowing image links to HTTP resources. In general browsers are being more fussy about non HTTPS content. I used...
Many cheminformatics algorithms perform some form of atom typing as their first step. The atom types you need and the granularity depend on the algorithm. At the core of all atom typing lies some form of decision tree, usually manifesting as a complex if-else...
There's a been some papers using the RDKit for synthesis planning. If you're writing a paper and use the term "Reaction SMARTS" make sure you mean what everyone else thinks it means.The SMILES, SMARTS, and SMIRKS line notations were created* by Daylight for...

Most popular posts

Just a quick post to say CDK Depict is now using HTTPS https://simolecule.com/cdkdepict/depict.html. The main reason for this was Blogger stopped allowing image links to HTTP resources. In general browsers are being more fussy about non HTTPS content. I used...
Many cheminformatics algorithms perform some form of atom typing as their first step. The atom types you need and the granularity depend on the algorithm. At the core of all atom typing lies some form of decision tree, usually manifesting as a complex if-else...
There's a been some papers using the RDKit for synthesis planning. If you're writing a paper and use the term "Reaction SMARTS" make sure you mean what everyone else thinks it means.The SMILES, SMARTS, and SMIRKS line notations were created* by Daylight for...