Call RDKit from Rust with conda env ver2 #RDKit #RDKit-sys #Rust #Chemoinformatics

To use rdkit from Rust, I introduced rdkit-sys before. And fortunately recent version of rdkit-sys cleat supports rdkit-env. It’s worth to use conda-env to build rdkit-sys because user don’t need to build rdkit from source code. Following code is almost same as my previous post but I would like to share it. At first, IContinue reading “Call RDKit from Rust with conda env ver2 #RDKit #RDKit-sys #Rust #Chemoinformatics”

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Call RDKit from Rust with conda env #RDKit #Rust #Chemoinformatics

I introduced rdkit-sys which is wrapper of rdkit for rust. The package development is ongoing so code is chaged frequentry. To use the package, user need to build rdkit with static link ON option. Build rdkit-sys with static link (.a) is efficient way for portability of the code however it means that it’s difficult toContinue reading “Call RDKit from Rust with conda env #RDKit #Rust #Chemoinformatics”

Use RDKit from Rust v2 #RDKit #Rust

I enjoyed 18th mishima.syk meeting at last weekend. I think the community is really cool and worth to join for caching the cutting edge of chemo/bio informatics ;) Feel free to participate and present here if you have interest the meeting. In the meeting, yamasakit_ introduced “Rust basics” with live coding! Fortunately his presantation materialContinue reading “Use RDKit from Rust v2 #RDKit #Rust”

Use RDKit from Rust #RDKit #rdkitcffi #Rust

Recently Rust is becoming popular language and I have interest Rust. There is a hurdle for me to move programming language from python to others because I would like to use RDKit from my coding environment for chemoinformatics tasks ;) As many chemoinformaticians know that recently rdkit provides new C Foreign Function Interface (CFFI). AndContinue reading “Use RDKit from Rust #RDKit #rdkitcffi #Rust”