rdkit-blog/posts/2022-12-23-descriptor-tutorial

[utterances-bot]

RDKit blog - Descriptor calculation tutorial

This will eventually be in the docs

https://greglandrum.github.io/rdkit-blog/posts/2022-12-23-descriptor-tutorial.html

[steto123]

RDKIT is a really impressive work. However, I wonder if there is more detailed documentation on this than the manual at readthedocs. For example: MolMR is the molecular refractive index in m3/mol. Unfortunately, most of the names are not self-explanatory, especially if you haven't dealt with them intensively before.

[greglandrum]

RDKIT is a really impressive work. However, I wonder if there is more detailed documentation on this than the manual at readthedocs. For example: MolMR is the molecular refractive index in m3/mol. Unfortunately, most of the names are not self-explanatory, especially if you haven't dealt with them intensively before.

The most recent version of the docs, including pointers to the original papers for most descriptors, is here: https://www.rdkit.org/docs/index.html

[steto123]

Thanks