A collection of miscellaneous personal tools for the RDKit cheminformatics toolkit.
This is work in progress, compatibility-breaking changes will happen.
Highlighting fragment contributions of Peter Ertl's Natural Product Likeness Score, as implemented in the RDKit:
In order to use the Natural Product score, you need to make the RDKit Contrib dir available for import. This can be done in the same way as the installation of the project (see below).
Generating scaffolds and fragments out of molecules.
API ist still subject to change, no further documentation currently.
The same procedure as for mol_frame is recommended.