- Ultimately, using Anaconda worked. What follows are some notes on my process for setting up RDKit together with Jupyter on a macOS system running Mojave.
- To install this package run one of the following: conda install rdkit::rdkit conda install rdkit/label/attic::rdkit conda install rdkit/label/beta...
- TPSA (RDKit). CATEGORY. Molecular Properties. SOURCE. RDKit. DESCRIPTION. Calculate topological polar surface area for structures using RDKit.
- RDKit RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
- RDKit is an open source cheminformatics software toolkit which can be called from Python and includes API’s to generate SVG representations of chemical structures.
- It was developed by Greg Landrum with numerous additional contributions from the RDKit open source community. ... github.com/rdkit/rdkit Edit this at Wikidata.
- The idea of this package is to allow the RDKit to be used from JavaScript so that we can add chemical capabilities to web applications.
- Based on the "Science and Data Analysis" category. Alternatively, view RDKit alternatives based on common mentions on social networks and blogs.
- RDKit lets us create variables which represent molecules and retrieve information about the molecules. We are going to use a part of RDKit called Chem.
- The official sources for the RDKit library. Contribute to rdkit/rdkit development by creating an account on GitHub.